Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C
Inchi Key : IYIFZADLIMVECH-UHFFFAOYSA-N
IUPAC : 17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 541368
Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 428.4
Volume : 499.364
Density : 0.858
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 : -7.195
logP: 7.732
logD7.4 : 6.599
ABSORPTION
Caco-2 Permeability : -4.726
MDCK Permeability : 0.00000549771
Pgp-inhibitor : 0.112
Pgp-substrate : 0
HIA : 0.006
F20% : 0.081
F30% : 0.595
DISTRIBUTION
PPB : 0.992253
VD : 1.977
BBB Penetration : 0.926
Fu : 0.01127
METABOLISM
CYP 1A2 inhibitor : 0.044
CYP 1A2 substrate : 0.505
CYP 2C19 inhibitor : 0.066
CYP 2C19 substrate : 0.944
CYP 2C9 inhibitor : 0.088
CYP 2C9 substrate : 0.337
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.587
CYP 3A4 inhibitor : 0.189
CYP 3A4 substrate : 0.706
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MEDICINAL CHEMISTRY
QED : 0.422
SAscore : 4.68
Fsp : 0.933
MCE-18 : 70.483
NPscore : 2.842
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 : 0.019
H-HT : 0.085
DILI : 0.123
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.131
FDAMDD : 0.483
Skin Sensitization : 0.024
Carcinogencity : 0.02
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.666
Bioconcentration Factor : 2.685
IGC50 : 5.409
LC50FM : 6.482
LC50DM : 6.848
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.005
NR-ER : 0.377
NR-ER-LBD : 0.875
NR-PPAR-gamma : 0.002
SR-ARE : 0.032
SR-ATAD5 : 0.001
SR-HSE : 0.222
SR-MMP : 0.828
SR-p53 : 0.002
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 : 16.859
t1/2 : 0.007
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