Canonical Smiles : CC(=O)OC1CC2C3(C(CC(C(C3C(C(C2(C4=CCC(C14C)C5=COC=C5)C)O)O)(C)C=O)OC(=O)C)O)C
Inchi Key : LVCRDBDRGJGTDB-RQZSYWDKSA-N
IUPAC : [(1S,3R,4S,5R,6R,7S,8R,9R,10R,12S,13S,17S)-3-acetyloxy-4-formyl-17-(furan-3-yl)-1,6,7-trihydroxy-4,8,10,13-tetramethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
Pubchem ID : 101967116
Smiles : CC(=O)OC1CC2C3(C(CC(C(C3C(C(C2(C4=CCC(C14C)C5=COC=C5)C)O)O)(C)C=O)OC(=O)C)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 544.27
Volume : 547.947
Density : 0.993
nHA : 9
nHD : 3
nRot : 6
nRing : 5
Max Ring : 17
nHet: 9
fChar : 0
nRig : 28
Flexibility : 0.214
Stereo Centers : 12
TPSA : 143.5
logS : -4.1
logP: 1.442
logD7.4 : 1.464
ABSORPTION
Caco-2 Permeability : -5.093
MDCK Permeability : 0.000121982
Pgp-inhibitor : 0.989
Pgp-substrate : 0.979
HIA : 0.906
F20% : 0.25
F30% : 0.792
DISTRIBUTION
PPB : 0.580199
VD : 1.344
BBB Penetration : 0.974
Fu : 0.324276
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.061
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.185
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.115
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.094
CYP 3A4 inhibitor : 0.504
CYP 3A4 substrate : 0.338
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MEDICINAL CHEMISTRY
QED : 0.296
SAscore : 5.614
Fsp : 0.7
MCE-18 : 139.941
NPscore : 3.017
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.136
DILI : 0.026
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.821
FDAMDD : 0.921
Skin Sensitization : 0.02
Carcinogencity : 0.088
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.974
Bioconcentration Factor : 1.293
IGC50 : 5.146
LC50FM : 6.983
LC50DM : 6.463
NR-AR : 0.487
NR-AR-LBD: 0.224
NR-AhR : 0.015
NR-Aromatase : 0.065
NR-ER : 0.146
NR-ER-LBD : 0.522
NR-PPAR-gamma : 0.949
SR-ARE : 0.114
SR-ATAD5 : 0.131
SR-HSE : 0.305
SR-MMP : 0.957
SR-p53 : 0.679
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.959
t1/2 : 0.059
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