Canonical Smiles : CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=NO)C4(C)C)C)C)C
Inchi Key : HQRDPIWOOJDSNU-HGZPPNPQSA-N
IUPAC : (Z)-6-[(3E,10R,13S,14S,17R)-3-hydroxyimino-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Pubchem ID : 133550440
Smiles : CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=NO)C4(C)C)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 469.36
Volume : 520.032
Density : 0.903
nHA : 4
nHD : 2
nRot : 5
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0.217
Stereo Centers : 7
TPSA : 69.89
logS : -4.747
logP: 6.979
logD7.4 : 5.575
ABSORPTION
Caco-2 Permeability : -5.103
MDCK Permeability : 0.0000163755
Pgp-inhibitor : 0.198
Pgp-substrate : 0
HIA : 0.019
F20% : 0.092
F30% : 0.795
DISTRIBUTION
PPB : 0.993638
VD : 0.852
BBB Penetration : 0.64
Fu : 0.0176852
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.796
CYP 2C19 inhibitor : 0.089
CYP 2C19 substrate : 0.734
CYP 2C9 inhibitor : 0.424
CYP 2C9 substrate : 0.922
CYP 2D6 inhibitor : 0.096
CYP 2D6 substrate : 0.371
CYP 3A4 inhibitor : 0.173
CYP 3A4 substrate : 0.273
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MEDICINAL CHEMISTRY
QED : 0.186
SAscore : 4.844
Fsp : 0.8
MCE-18 : 80.593
NPscore : 3.267
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.839
DILI : 0.014
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.065
FDAMDD : 0.845
Skin Sensitization : 0.028
Carcinogencity : 0.688
Eye Corrosion : 0.003
Eye Irritation : 0.027
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.77
IGC50 : 3.931
LC50FM : 5.11
LC50DM : 4.787
NR-AR : 0.037
NR-AR-LBD: 0.031
NR-AhR : 0
NR-Aromatase : 0.55
NR-ER : 0.117
NR-ER-LBD : 0.747
NR-PPAR-gamma : 0.824
SR-ARE : 0.574
SR-ATAD5 : 0.004
SR-HSE : 0.309
SR-MMP : 0.962
SR-p53 : 0.223
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 0.62
t1/2 : 0.026
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