Canonical Smiles : CC1=CCC2C1C3C(C3(C)C)CCC2=C
Inchi Key : HDUMORZKKNOYSS-UHFFFAOYSA-N
IUPAC : 1,1,7-trimethyl-4-methylidene-2,3,4a,5,7a,7b-hexahydro-1aH-cyclopropa[e]azulene
Pubchem ID : 15923778
Smiles : C=C1CCC2C(C3C(C)=CCC13)C2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 202.17
Volume : 237.054
Density : 0.853
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 11
nHet: 0
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 4
TPSA : 0
logS : -5.72
logP: 4.994
logD7.4 : 4.307
ABSORPTION
Caco-2 Permeability : -4.432
MDCK Permeability : 0.0000158079
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.005
F20% : 0.599
F30% : 0.199
DISTRIBUTION
PPB : 0.943447
VD : 3.417
BBB Penetration : 0.879
Fu : 0.0349495
METABOLISM
CYP 1A2 inhibitor : 0.348
CYP 1A2 substrate : 0.638
CYP 2C19 inhibitor : 0.29
CYP 2C19 substrate : 0.888
CYP 2C9 inhibitor : 0.344
CYP 2C9 substrate : 0.612
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.864
CYP 3A4 inhibitor : 0.267
CYP 3A4 substrate : 0.352
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MEDICINAL CHEMISTRY
QED : 0.517
SAscore : 4.273
Fsp : 0.733
MCE-18 : 47.077
NPscore : 3.266
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.205
DILI : 0.177
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.443
FDAMDD : 0.814
Skin Sensitization : 0.047
Carcinogencity : 0.112
Eye Corrosion : 0.025
Eye Irritation : 0.286
Respiratory Toxicity : 0.243
Bioconcentration Factor : 3.358
IGC50 : 4.666
LC50FM : 5.706
LC50DM : 6.588
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.004
NR-ER : 0.104
NR-ER-LBD : 0.576
NR-PPAR-gamma : 0.002
SR-ARE : 0.018
SR-ATAD5 : 0.006
SR-HSE : 0.45
SR-MMP : 0.418
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.116
t1/2 : 0.032
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