Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
Inchi Key : LGJMUZUPVCAVPU-HRJGVYIJSA-N
IUPAC : (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 241572
Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.4
Volume : 484.704
Density : 0.859
nHA : 1
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 10
TPSA : 20.23
logS : -7.073
logP: 7.546
logD7.4 : 6.455
ABSORPTION
Caco-2 Permeability : -4.822
MDCK Permeability : 0.0000117688
Pgp-inhibitor : 0.179
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.047
F30% : 0.829
DISTRIBUTION
PPB : 0.985217
VD : 1.621
BBB Penetration : 0.852
Fu : 0.0132621
METABOLISM
CYP 1A2 inhibitor : 0.043
CYP 1A2 substrate : 0.5
CYP 2C19 inhibitor : 0.07
CYP 2C19 substrate : 0.954
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.364
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.58
CYP 3A4 inhibitor : 0.149
CYP 3A4 substrate : 0.699
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MEDICINAL CHEMISTRY
QED : 0.463
SAscore : 4.371
Fsp : 1
MCE-18 : 69.828
NPscore : 2.388
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 : 0.195
H-HT : 0.129
DILI : 0.149
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.529
Skin Sensitization : 0.937
Carcinogencity : 0.01
Eye Corrosion : 0.004
Eye Irritation : 0.016
Respiratory Toxicity : 0.227
Bioconcentration Factor : 2.347
IGC50 : 5.319
LC50FM : 4.323
LC50DM : 6.42
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.004
NR-ER : 0.425
NR-ER-LBD : 0.916
NR-PPAR-gamma : 0.008
SR-ARE : 0.041
SR-ATAD5 : 0
SR-HSE : 0.04
SR-MMP : 0.767
SR-p53 : 0.004
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 : 19.146
t1/2 : 0.017
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