Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)C
Inchi Key : JWANJDUXWSJWER-XOLJFFFDSA-N
IUPAC : (9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 5748344
Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(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 : -6.93
logP: 7.467
logD7.4 : 6.409
ABSORPTION
Caco-2 Permeability : -4.767
MDCK Permeability : 0.00000587422
Pgp-inhibitor : 0.276
Pgp-substrate : 0
HIA : 0.004
F20% : 0.852
F30% : 0.93
DISTRIBUTION
PPB : 0.990421
VD : 1.449
BBB Penetration : 0.978
Fu : 0.0109313
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.523
CYP 2C19 inhibitor : 0.097
CYP 2C19 substrate : 0.938
CYP 2C9 inhibitor : 0.123
CYP 2C9 substrate : 0.298
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.69
CYP 3A4 inhibitor : 0.294
CYP 3A4 substrate : 0.65
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MEDICINAL CHEMISTRY
QED : 0.401
SAscore : 4.536
Fsp : 0.897
MCE-18 : 67.745
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 : 0.014
H-HT : 0.221
DILI : 0.197
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.642
Skin Sensitization : 0.022
Carcinogencity : 0.036
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.967
Bioconcentration Factor : 3.116
IGC50 : 5.248
LC50FM : 6.229
LC50DM : 6.629
NR-AR : 0.002
NR-AR-LBD: 0.004
NR-AhR : 0.001
NR-Aromatase : 0.037
NR-ER : 0.175
NR-ER-LBD : 0.706
NR-PPAR-gamma : 0.094
SR-ARE : 0.038
SR-ATAD5 : 0.001
SR-HSE : 0.049
SR-MMP : 0.822
SR-p53 : 0.01
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 : 17.138
t1/2 : 0.016
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