Canonical Smiles : CC1CCC2C1C3C(C3(C)C)CCC2=C
Inchi Key : ITYNGVSTWVVPIC-UHFFFAOYSA-N
IUPAC : 1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene
Pubchem ID : 91354
Smiles : CC1CCC2C1C3C(C3(C)C)CCC2=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 : 14
Flexibility : 0
Stereo Centers : 5
TPSA : 0
logS : -5.695
logP: 4.585
logD7.4 : 4.389
ABSORPTION
Caco-2 Permeability : -4.577
MDCK Permeability : 0.0000220038
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.003
F20% : 0.007
F30% : 0.06
DISTRIBUTION
PPB : 0.935692
VD : 1.647
BBB Penetration : 0.916
Fu : 0.0476247
METABOLISM
CYP 1A2 inhibitor : 0.366
CYP 1A2 substrate : 0.764
CYP 2C19 inhibitor : 0.207
CYP 2C19 substrate : 0.92
CYP 2C9 inhibitor : 0.337
CYP 2C9 substrate : 0.599
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.798
CYP 3A4 inhibitor : 0.164
CYP 3A4 substrate : 0.424
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MEDICINAL CHEMISTRY
QED : 0.517
SAscore : 4.223
Fsp : 0.867
MCE-18 : 48.857
NPscore : 3.363
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 : 0.021
H-HT : 0.256
DILI : 0.243
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.56
FDAMDD : 0.884
Skin Sensitization : 0.037
Carcinogencity : 0.043
Eye Corrosion : 0.008
Eye Irritation : 0.03
Respiratory Toxicity : 0.873
Bioconcentration Factor : 3.295
IGC50 : 4.705
LC50FM : 5.41
LC50DM : 6.639
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.003
NR-ER : 0.395
NR-ER-LBD : 0.84
NR-PPAR-gamma : 0.002
SR-ARE : 0.016
SR-ATAD5 : 0.002
SR-HSE : 0.153
SR-MMP : 0.375
SR-p53 : 0.003
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 : 13.563
t1/2 : 0.04
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