Canonical Smiles : CC1CCC2(CCCC2C1(C)CI)C(=C)C
Inchi Key : FVNJNDVRBRPHIZ-UHFFFAOYSA-N
IUPAC : 4-(iodomethyl)-4,5-dimethyl-7a-prop-1-en-2-yl-2,3,3a,5,6,7-hexahydro-1H-indene
Pubchem ID : 573073
Smiles : C=C(C)C12CCCC1C(C)(CI)C(C)CC2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.1
Volume : 273.524
Density : 1.214
nHA : 0
nHD : 0
nRot : 2
nRing : 2
Max Ring : 9
nHet: 1
fChar : 0
nRig : 11
Flexibility : 0.182
Stereo Centers : 4
TPSA : 0
logS : -5.847
logP: 5.212
logD7.4 : 4.808
ABSORPTION
Caco-2 Permeability : -4.665
MDCK Permeability : 0.0000137337
Pgp-inhibitor : 0.016
Pgp-substrate : 0
HIA : 0.004
F20% : 0.142
F30% : 0.079
DISTRIBUTION
PPB : 0.893225
VD : 1.523
BBB Penetration : 0.433
Fu : 0.167446
METABOLISM
CYP 1A2 inhibitor : 0.217
CYP 1A2 substrate : 0.797
CYP 2C19 inhibitor : 0.242
CYP 2C19 substrate : 0.956
CYP 2C9 inhibitor : 0.226
CYP 2C9 substrate : 0.717
CYP 2D6 inhibitor : 0.162
CYP 2D6 substrate : 0.888
CYP 3A4 inhibitor : 0.35
CYP 3A4 substrate : 0.368
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MEDICINAL CHEMISTRY
QED : 0.369
SAscore : 4.487
Fsp : 0.867
MCE-18 : 39.643
NPscore : 2.32
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.315
DILI : 0.331
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.172
FDAMDD : 0.18
Skin Sensitization : 0.162
Carcinogencity : 0.121
Eye Corrosion : 0.887
Eye Irritation : 0.875
Respiratory Toxicity : 0.967
Bioconcentration Factor : 3.416
IGC50 : 4.987
LC50FM : 6.046
LC50DM : 6.455
NR-AR : 0.098
NR-AR-LBD: 0.006
NR-AhR : 0.001
NR-Aromatase : 0.384
NR-ER : 0.074
NR-ER-LBD : 0.41
NR-PPAR-gamma : 0.01
SR-ARE : 0.072
SR-ATAD5 : 0.009
SR-HSE : 0.064
SR-MMP : 0.324
SR-p53 : 0.07
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.258
t1/2 : 0.099
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