Canonical Smiles : CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCC(C)C(C)C)C)C)O
Inchi Key : AOQRDALGACAKHI-UHFFFAOYSA-N
IUPAC : 17-(5,6-dimethylheptan-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 : 5319707
Smiles : CC(C)C(C)CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC21C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 414.39
Volume : 482.068
Density : 0.86
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 10
TPSA : 20.23
logS : -7.159
logP: 7.377
logD7.4 : 6.43
ABSORPTION
Caco-2 Permeability : -4.707
MDCK Permeability : 0.00000587371
Pgp-inhibitor : 0.173
Pgp-substrate : 0
HIA : 0.007
F20% : 0.126
F30% : 0.569
DISTRIBUTION
PPB : 0.993271
VD : 1.877
BBB Penetration : 0.924
Fu : 0.0142834
METABOLISM
CYP 1A2 inhibitor : 0.055
CYP 1A2 substrate : 0.522
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.944
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.23
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.566
CYP 3A4 inhibitor : 0.17
CYP 3A4 substrate : 0.67
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MEDICINAL CHEMISTRY
QED : 0.454
SAscore : 4.649
Fsp : 0.931
MCE-18 : 71
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 : 0.015
H-HT : 0.095
DILI : 0.18
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.157
FDAMDD : 0.404
Skin Sensitization : 0.028
Carcinogencity : 0.025
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.76
Bioconcentration Factor : 2.969
IGC50 : 5.31
LC50FM : 6.364
LC50DM : 6.717
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0
NR-Aromatase : 0.004
NR-ER : 0.385
NR-ER-LBD : 0.904
NR-PPAR-gamma : 0.002
SR-ARE : 0.032
SR-ATAD5 : 0.001
SR-HSE : 0.24
SR-MMP : 0.852
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 : 18.126
t1/2 : 0.008
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