Canonical Smiles : CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
Inchi Key : MCWVPSBQQXUCTB-CVRIKDQZSA-N
IUPAC : (3S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 12795733
Smiles : CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 8
TPSA : 20.23
logS : -6.972
logP: 7.236
logD7.4 : 6.125
ABSORPTION
Caco-2 Permeability : -4.574
MDCK Permeability : 0.0000093774
Pgp-inhibitor : 0.111
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.875
F30% : 0.58
DISTRIBUTION
PPB : 0.994299
VD : 2.001
BBB Penetration : 0.923
Fu : 0.0143939
METABOLISM
CYP 1A2 inhibitor : 0.071
CYP 1A2 substrate : 0.441
CYP 2C19 inhibitor : 0.097
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.152
CYP 2C9 substrate : 0.389
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.63
CYP 3A4 inhibitor : 0.342
CYP 3A4 substrate : 0.476
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MEDICINAL CHEMISTRY
QED : 0.454
SAscore : 4.657
Fsp : 0.862
MCE-18 : 69
NPscore : 2.944
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 : 0.004
H-HT : 0.056
DILI : 0.062
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.676
Skin Sensitization : 0.017
Carcinogencity : 0.046
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.806
Bioconcentration Factor : 3.42
IGC50 : 5.234
LC50FM : 6.733
LC50DM : 6.524
NR-AR : 0.004
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.01
NR-ER : 0.285
NR-ER-LBD : 0.904
NR-PPAR-gamma : 0.023
SR-ARE : 0.092
SR-ATAD5 : 0.001
SR-HSE : 0.055
SR-MMP : 0.931
SR-p53 : 0.015
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 : 14.256
t1/2 : 0.01
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