Canonical Smiles : CC1CC(=O)C=C(C12CCC(=C(C)C)C2)C
Inchi Key : ISLOGSAEQNKPGG-DOMZBBRYSA-N
IUPAC : (5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-one
Pubchem ID : 442406
Smiles : CC1CC(=O)C=C(C12CCC(=C(C)C)C2)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 251.764
Density : 0.867
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 2
TPSA : 17.07
logS : -4.26
logP: 3.533
logD7.4 : 3.537
ABSORPTION
Caco-2 Permeability : -4.685
MDCK Permeability : 0.0000246532
Pgp-inhibitor : 0.212
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.768
F30% : 0.039
DISTRIBUTION
PPB : 0.953494
VD : 2.749
BBB Penetration : 0.101
Fu : 0.0302362
METABOLISM
CYP 1A2 inhibitor : 0.092
CYP 1A2 substrate : 0.604
CYP 2C19 inhibitor : 0.626
CYP 2C19 substrate : 0.922
CYP 2C9 inhibitor : 0.311
CYP 2C9 substrate : 0.782
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.464
CYP 3A4 inhibitor : 0.047
CYP 3A4 substrate : 0.342
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MEDICINAL CHEMISTRY
QED : 0.561
SAscore : 4.582
Fsp : 0.667
MCE-18 : 48.72
NPscore : 2.82
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.404
DILI : 0.105
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.068
Skin Sensitization : 0.339
Carcinogencity : 0.882
Eye Corrosion : 0.012
Eye Irritation : 0.322
Respiratory Toxicity : 0.712
Bioconcentration Factor : 1.565
IGC50 : 3.144
LC50FM : 4.046
LC50DM : 4.09
NR-AR : 0.502
NR-AR-LBD: 0.036
NR-AhR : 0.006
NR-Aromatase : 0.038
NR-ER : 0.418
NR-ER-LBD : 0.485
NR-PPAR-gamma : 0.013
SR-ARE : 0.069
SR-ATAD5 : 0.006
SR-HSE : 0.368
SR-MMP : 0.023
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.371
t1/2 : 0.446
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