Canonical Smiles : CC(CCCC(C)C(=C)O)C1CCC2C1(CCC3C2=CCC4C3(CCCC4)C)C
Inchi Key : ITOYRJYXXVMKKC-AJDIBHIWSA-N
IUPAC : (7R)-7-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyloct-1-en-2-ol
Pubchem ID : 129724997
Smiles : CC(CCCC(C)C(=C)O)C1CCC2C1(CCC3C2=CCC4C3(CCCC4)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 398.35
Volume : 462.136
Density : 0.862
nHA : 1
nHD : 0
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.286
Stereo Centers : 8
TPSA : 17.07
logS : -7.087
logP: 7.434
logD7.4 : 5.998
ABSORPTION
Caco-2 Permeability : -4.777
MDCK Permeability : 0.00000585247
Pgp-inhibitor : 0.017
Pgp-substrate : 0
HIA : 0.008
F20% : 0.952
F30% : 0.932
DISTRIBUTION
PPB : 0.995402
VD : 2.34
BBB Penetration : 0.946
Fu : 0.0101081
METABOLISM
CYP 1A2 inhibitor : 0.087
CYP 1A2 substrate : 0.51
CYP 2C19 inhibitor : 0.099
CYP 2C19 substrate : 0.883
CYP 2C9 inhibitor : 0.134
CYP 2C9 substrate : 0.602
CYP 2D6 inhibitor : 0.037
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.437
CYP 3A4 substrate : 0.364
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MEDICINAL CHEMISTRY
QED : 0.414
SAscore : 4.391
Fsp : 0.893
MCE-18 : 66.717
NPscore : 2.332
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 : 0.009
H-HT : 0.168
DILI : 0.378
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.141
FDAMDD : 0.674
Skin Sensitization : 0.116
Carcinogencity : 0.031
Eye Corrosion : 0.005
Eye Irritation : 0.037
Respiratory Toxicity : 0.978
Bioconcentration Factor : 2.862
IGC50 : 5.461
LC50FM : 6.702
LC50DM : 6.552
NR-AR : 0.009
NR-AR-LBD: 0.006
NR-AhR : 0
NR-Aromatase : 0.168
NR-ER : 0.299
NR-ER-LBD : 0.745
NR-PPAR-gamma : 0.024
SR-ARE : 0.109
SR-ATAD5 : 0.001
SR-HSE : 0.198
SR-MMP : 0.683
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 18.778
t1/2 : 0.014
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