Canonical Smiles : Cc1Ccc2C(C2(C)C)C3=C1Ccc3C
Inchi Key : Nuqdpkofukfkfd-Uhfffaoysa-N
IUPAC : 1,1,4,7-Tetramethyl-1A,2,3,4,5,6,7,7B-Octahydrocyclopropa[E]Azulene
Pubchem ID : 530426
Smiles : CC1CCC2C(C3=C1CCC3C)C2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.19
Volume : 239.69
Density : 0.852
nHA : 0
nHD : 0
nRot : 0
nRing : 3
Max Ring : 11
nHet: 0
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 4
TPSA : 0
logS : -6.111
logP: 4.716
logD7.4 : 4.51
ABSORPTION
Caco-2 Permeability : -4.609
MDCK Permeability : 0.0000156697
Pgp-inhibitor : 0.55
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.024
F30% : 0.457
DISTRIBUTION
PPB : 0.977888
VD : 3.812
BBB Penetration : 0.8
Fu : 0.0224411
METABOLISM
CYP 1A2 inhibitor : 0.323
CYP 1A2 substrate : 0.675
CYP 2C19 inhibitor : 0.25
CYP 2C19 substrate : 0.899
CYP 2C9 inhibitor : 0.392
CYP 2C9 substrate : 0.604
CYP 2D6 inhibitor : 0.052
CYP 2D6 substrate : 0.873
CYP 3A4 inhibitor : 0.461
CYP 3A4 substrate : 0.484
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MEDICINAL CHEMISTRY
QED : 0.513
SAscore : 4.306
Fsp : 0.867
MCE-18 : 47.571
NPscore : 2.25
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 : 0.007
H-HT : 0.103
DILI : 0.456
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.431
FDAMDD : 0.345
Skin Sensitization : 0.028
Carcinogencity : 0.07
Eye Corrosion : 0.005
Eye Irritation : 0.107
Respiratory Toxicity : 0.946
Bioconcentration Factor : 3.33
IGC50 : 4.994
LC50FM : 6.357
LC50DM : 6.498
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.007
NR-ER : 0.159
NR-ER-LBD : 0.713
NR-PPAR-gamma : 0.005
SR-ARE : 0.022
SR-ATAD5 : 0.003
SR-HSE : 0.525
SR-MMP : 0.812
SR-p53 : 0.007
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 : 9.991
t1/2 : 0.015
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