Canonical Smiles : CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
Inchi Key : FWKQNCXZGNBPFD-UHFFFAOYSA-N
IUPAC : 1,4-dimethyl-7-propan-2-ylazulene
Pubchem ID : 3515
Smiles : Cc1ccc(C(C)C)cc2c(C)ccc1-2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 198.14
Volume : 237.701
Density : 0.834
nHA : 0
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 0
fChar : 0
nRig : 11
Flexibility : 0.091
Stereo Centers : 0
TPSA : 0
logS : -6.121
logP: 5.442
logD7.4 : 4.478
ABSORPTION
Caco-2 Permeability : -4.633
MDCK Permeability : 0.0000160703
Pgp-inhibitor : 0.577
Pgp-substrate : 0.011
HIA : 0.007
F20% : 0.853
F30% : 0.983
DISTRIBUTION
PPB : 0.975631
VD : 0.95
BBB Penetration : 0.504
Fu : 0.0234207
METABOLISM
CYP 1A2 inhibitor : 0.917
CYP 1A2 substrate : 0.941
CYP 2C19 inhibitor : 0.678
CYP 2C19 substrate : 0.469
CYP 2C9 inhibitor : 0.548
CYP 2C9 substrate : 0.804
CYP 2D6 inhibitor : 0.885
CYP 2D6 substrate : 0.928
CYP 3A4 inhibitor : 0.547
CYP 3A4 substrate : 0.627
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MEDICINAL CHEMISTRY
QED : 0.631
SAscore : 1.735
Fsp : 0.333
MCE-18 : 12
NPscore : -0.122
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.051
H-HT : 0.06
DILI : 0.795
AMES Toxicity : 0.205
Rat Oral Acute Toxicity : 0.09
FDAMDD : 0.262
Skin Sensitization : 0.059
Carcinogencity : 0.506
Eye Corrosion : 0.451
Eye Irritation : 0.989
Respiratory Toxicity : 0.01
Bioconcentration Factor : 3.328
IGC50 : 4.615
LC50FM : 5.44
LC50DM : 6.241
NR-AR : 0.083
NR-AR-LBD: 0.003
NR-AhR : 0.126
NR-Aromatase : 0.01
NR-ER : 0.409
NR-ER-LBD : 0.273
NR-PPAR-gamma : 0.003
SR-ARE : 0.044
SR-ATAD5 : 0.011
SR-HSE : 0.064
SR-MMP : 0.206
SR-p53 : 0.013
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 : 5.405
t1/2 : 0.067
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