Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C)C(C)C
Inchi Key : KYOFIJXMVNQYFC-VCVIHXEESA-N
IUPAC : (8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 5490292
Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
nHA : 1
nHD : 0
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.286
Stereo Centers : 8
TPSA : 17.07
logS : -6.934
logP: 7.65
logD7.4 : 6.52
ABSORPTION
Caco-2 Permeability : -4.838
MDCK Permeability : 0.0000069641
Pgp-inhibitor : 0.546
Pgp-substrate : 0
HIA : 0.004
F20% : 0.353
F30% : 0.932
DISTRIBUTION
PPB : 0.980503
VD : 1.846
BBB Penetration : 0.979
Fu : 0.0146075
METABOLISM
CYP 1A2 inhibitor : 0.046
CYP 1A2 substrate : 0.492
CYP 2C19 inhibitor : 0.101
CYP 2C19 substrate : 0.957
CYP 2C9 inhibitor : 0.112
CYP 2C9 substrate : 0.482
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.401
CYP 3A4 inhibitor : 0.248
CYP 3A4 substrate : 0.809
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MEDICINAL CHEMISTRY
QED : 0.401
SAscore : 4.41
Fsp : 0.897
MCE-18 : 67.745
NPscore : 2.593
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 : 0.089
H-HT : 0.277
DILI : 0.807
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.034
FDAMDD : 0.61
Skin Sensitization : 0.114
Carcinogencity : 0.056
Eye Corrosion : 0.004
Eye Irritation : 0.013
Respiratory Toxicity : 0.959
Bioconcentration Factor : 2.944
IGC50 : 5.005
LC50FM : 5.436
LC50DM : 5.971
NR-AR : 0.002
NR-AR-LBD: 0.005
NR-AhR : 0
NR-Aromatase : 0.033
NR-ER : 0.19
NR-ER-LBD : 0.867
NR-PPAR-gamma : 0.511
SR-ARE : 0.099
SR-ATAD5 : 0.001
SR-HSE : 0.057
SR-MMP : 0.793
SR-p53 : 0.019
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.901
t1/2 : 0.036
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