Canonical Smiles : CC1CC(=O)C=C(C12CCC(C2)C(=C)C)C
Inchi Key : FGCUSSRGQNHZRW-UMVBOHGHSA-N
IUPAC : (3R,5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]dec-9-en-8-one
Pubchem ID : 442399
Smiles : C=C(C)C1CCC2(C1)C(C)=CC(=O)CC2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 218.17
Volume : 251.764
Density : 0.867
nHA : 1
nHD : 0
nRot : 1
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 3
TPSA : 17.07
logS : -4.439
logP: 3.513
logD7.4 : 3.429
ABSORPTION
Caco-2 Permeability : -4.655
MDCK Permeability : 0.0000235604
Pgp-inhibitor : 0.019
Pgp-substrate : 0
HIA : 0.004
F20% : 0.008
F30% : 0.005
DISTRIBUTION
PPB : 0.870568
VD : 1.342
BBB Penetration : 0.742
Fu : 0.0961815
METABOLISM
CYP 1A2 inhibitor : 0.051
CYP 1A2 substrate : 0.817
CYP 2C19 inhibitor : 0.489
CYP 2C19 substrate : 0.929
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.721
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.861
CYP 3A4 inhibitor : 0.085
CYP 3A4 substrate : 0.407
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MEDICINAL CHEMISTRY
QED : 0.61
SAscore : 4.557
Fsp : 0.667
MCE-18 : 49.84
NPscore : 2.837
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 : 0.035
H-HT : 0.566
DILI : 0.044
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.548
Skin Sensitization : 0.305
Carcinogencity : 0.895
Eye Corrosion : 0.042
Eye Irritation : 0.257
Respiratory Toxicity : 0.928
Bioconcentration Factor : 1.483
IGC50 : 3.199
LC50FM : 3.395
LC50DM : 4.529
NR-AR : 0.286
NR-AR-LBD: 0.061
NR-AhR : 0.004
NR-Aromatase : 0.106
NR-ER : 0.122
NR-ER-LBD : 0.514
NR-PPAR-gamma : 0.012
SR-ARE : 0.123
SR-ATAD5 : 0.012
SR-HSE : 0.107
SR-MMP : 0.04
SR-p53 : 0.03
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 : 13.449
t1/2 : 0.296
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