Canonical Smiles : Cc(C)Cccc(C)C1Ccc2C1(Ccc3C2Ccc4C3(Ccc(C4)O)C)C
Inchi Key : Qyixcdobostcei-Fbvyskezsa-N
IUPAC : (3R,5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-Methylheptan-2-Yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
Pubchem ID : 66066
Smiles : CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 388.37
Volume : 450.112
Density : 0.863
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 : -7.005
logP: 7.272
logD7.4 : 6.271
ABSORPTION
Caco-2 Permeability : -4.802
MDCK Permeability : 0.0000155094
Pgp-inhibitor : 0.114
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.033
F30% : 0.732
DISTRIBUTION
PPB : 0.985349
VD : 1.606
BBB Penetration : 0.848
Fu : 0.0156716
METABOLISM
CYP 1A2 inhibitor : 0.063
CYP 1A2 substrate : 0.353
CYP 2C19 inhibitor : 0.076
CYP 2C19 substrate : 0.927
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.677
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.321
CYP 3A4 inhibitor : 0.145
CYP 3A4 substrate : 0.314
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MEDICINAL CHEMISTRY
QED : 0.518
SAscore : 4.148
Fsp : 1
MCE-18 : 68.37
NPscore : 2.212
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 : 0.137
H-HT : 0.207
DILI : 0.141
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.625
Skin Sensitization : 0.956
Carcinogencity : 0.014
Eye Corrosion : 0.004
Eye Irritation : 0.021
Respiratory Toxicity : 0.48
Bioconcentration Factor : 2.538
IGC50 : 5.315
LC50FM : 4.811
LC50DM : 6.061
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.006
NR-ER : 0.416
NR-ER-LBD : 0.876
NR-PPAR-gamma : 0.014
SR-ARE : 0.056
SR-ATAD5 : 0.001
SR-HSE : 0.044
SR-MMP : 0.799
SR-p53 : 0.008
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 : 18.341
t1/2 : 0.025
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