Canonical Smiles : CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)O
Inchi Key : LMYZQUNLYGJIHI-SPONXPENSA-N
IUPAC : (3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 160482
Smiles : CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 400.37
Volume : 464.772
Density : 0.861
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 9
TPSA : 20.23
logS : -7.15
logP: 7.469
logD7.4 : 6.399
ABSORPTION
Caco-2 Permeability : -4.7
MDCK Permeability : 0.00000757261
Pgp-inhibitor : 0.055
Pgp-substrate : 0
HIA : 0.006
F20% : 0.073
F30% : 0.439
DISTRIBUTION
PPB : 0.990895
VD : 1.826
BBB Penetration : 0.932
Fu : 0.01423
METABOLISM
CYP 1A2 inhibitor : 0.066
CYP 1A2 substrate : 0.357
CYP 2C19 inhibitor : 0.076
CYP 2C19 substrate : 0.905
CYP 2C9 inhibitor : 0.108
CYP 2C9 substrate : 0.623
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.369
CYP 3A4 inhibitor : 0.193
CYP 3A4 substrate : 0.379
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MEDICINAL CHEMISTRY
QED : 0.47
SAscore : 4.476
Fsp : 0.929
MCE-18 : 69
NPscore : 2.703
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.111
DILI : 0.106
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.157
FDAMDD : 0.521
Skin Sensitization : 0.042
Carcinogencity : 0.026
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.871
Bioconcentration Factor : 2.873
IGC50 : 5.377
LC50FM : 6.476
LC50DM : 6.624
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.008
NR-ER : 0.355
NR-ER-LBD : 0.828
NR-PPAR-gamma : 0.003
SR-ARE : 0.044
SR-ATAD5 : 0.001
SR-HSE : 0.265
SR-MMP : 0.851
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.925
t1/2 : 0.011
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