Canonical Smiles : CC(=O)OC1CC2C(C(CC(C2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(C(OC5)(C)C)O)O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6)(C)C
Inchi Key : LCWARTZNQSKAAQ-VBAOANQZSA-N
IUPAC : [(1S,3R,5S,7R,8R,9R,10R,13S,17S)-1,7-diacetyloxy-17-[(5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
Pubchem ID : 15427646
Smiles : CC(=O)OC1CC2C(C(CC(C2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(C(OC5)(C)C)O)O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 694.41
Volume : 727.01
Density : 0.955
nHA : 9
nHD : 2
nRot : 8
nRing : 6
Max Ring : 17
nHet: 9
fChar : 0
nRig : 36
Flexibility : 0.222
Stereo Centers : 12
TPSA : 128.59
logS : -4.625
logP: 4.657
logD7.4 : 4.004
ABSORPTION
Caco-2 Permeability : -4.941
MDCK Permeability : 0.0000283451
Pgp-inhibitor : 1
Pgp-substrate : 0.045
HIA : 0.014
F20% : 0.025
F30% : 0.603
DISTRIBUTION
PPB : 0.964429
VD : 1.858
BBB Penetration : 0.774
Fu : 0.0558006
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.058
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.359
CYP 2C9 inhibitor : 0.062
CYP 2C9 substrate : 0.46
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.103
CYP 3A4 substrate : 0.445
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MEDICINAL CHEMISTRY
QED : 0.203
SAscore : 5.468
Fsp : 0.732
MCE-18 : 168.803
NPscore : 2.603
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.168
DILI : 0.379
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.641
Skin Sensitization : 0.02
Carcinogencity : 0.01
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.622
Bioconcentration Factor : 2.687
IGC50 : 5.695
LC50FM : 7.277
LC50DM : 6.342
NR-AR : 0.129
NR-AR-LBD: 0.077
NR-AhR : 0.003
NR-Aromatase : 0.846
NR-ER : 0.163
NR-ER-LBD : 0.881
NR-PPAR-gamma : 0.932
SR-ARE : 0.408
SR-ATAD5 : 0.008
SR-HSE : 0.376
SR-MMP : 0.97
SR-p53 : 0.621
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 4.632
t1/2 : 0.018
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