Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Inchi Key : KZJWDPNRJALLNS-VJSFXXLFSA-N
IUPAC : (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 222284
Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 414.39
Volume : 482.068
Density : 0.86
nHA : 1
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 9
TPSA : 20.23
logS : -7.052
logP: 7.663
logD7.4 : 6.329
ABSORPTION
Caco-2 Permeability : -4.756
MDCK Permeability : 0.00000862795
Pgp-inhibitor : 0.341
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.01
F30% : 0.233
DISTRIBUTION
PPB : 0.98314
VD : 1.963
BBB Penetration : 0.84
Fu : 0.0148474
METABOLISM
CYP 1A2 inhibitor : 0.044
CYP 1A2 substrate : 0.491
CYP 2C19 inhibitor : 0.074
CYP 2C19 substrate : 0.958
CYP 2C9 inhibitor : 0.096
CYP 2C9 substrate : 0.314
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.409
CYP 3A4 inhibitor : 0.202
CYP 3A4 substrate : 0.784
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MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 4.388
Fsp : 0.931
MCE-18 : 68.464
NPscore : 2.681
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 : 0.049
H-HT : 0.16
DILI : 0.203
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.018
FDAMDD : 0.73
Skin Sensitization : 0.133
Carcinogencity : 0.047
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.536
Bioconcentration Factor : 2.963
IGC50 : 4.984
LC50FM : 5.365
LC50DM : 6.231
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0
NR-Aromatase : 0.015
NR-ER : 0.374
NR-ER-LBD : 0.92
NR-PPAR-gamma : 0.009
SR-ARE : 0.117
SR-ATAD5 : 0.001
SR-HSE : 0.043
SR-MMP : 0.874
SR-p53 : 0.013
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 : 16.686
t1/2 : 0.013
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