Canonical Smiles : Cc1Ccc(Cc2C1Ccc2C)C(C)C(=O)Oc
Inchi Key : Wqfvpugtmvpdmx-Uhfffaoysa-N
IUPAC : Methyl 2-(3,8-Dimethyl-1,2,3,3A,4,5,6,7,8,8A-Decahydroazulen-5-Yl)Propanoate
Pubchem ID : 101648132
Smiles : COC(=O)C(C)C1CCC(C)C2CCC(C)C2C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 252.21
Volume : 283.123
Density : 0.891
nHA : 2
nHD : 0
nRot : 3
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.25
Stereo Centers : 6
TPSA : 26.3
logS : -5.631
logP: 4.556
logD7.4 : 4.702
ABSORPTION
Caco-2 Permeability : -4.654
MDCK Permeability : 0.0000555886
Pgp-inhibitor : 0.272
Pgp-substrate : 0
HIA : 0.005
F20% : 0.213
F30% : 0.875
DISTRIBUTION
PPB : 0.873168
VD : 1.229
BBB Penetration : 0.837
Fu : 0.0583471
METABOLISM
CYP 1A2 inhibitor : 0.742
CYP 1A2 substrate : 0.839
CYP 2C19 inhibitor : 0.222
CYP 2C19 substrate : 0.945
CYP 2C9 inhibitor : 0.671
CYP 2C9 substrate : 0.23
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.606
CYP 3A4 inhibitor : 0.778
CYP 3A4 substrate : 0.641
|
|
MEDICINAL CHEMISTRY
QED : 0.697
SAscore : 4.076
Fsp : 0.938
MCE-18 : 34.387
NPscore : 1.239
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 : 0.038
H-HT : 0.377
DILI : 0.85
AMES Toxicity : 0.059
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.032
Skin Sensitization : 0.661
Carcinogencity : 0.059
Eye Corrosion : 0.008
Eye Irritation : 0.1
Respiratory Toxicity : 0.782
Bioconcentration Factor : 1.658
IGC50 : 3.785
LC50FM : 4.003
LC50DM : 4.838
NR-AR : 0.14
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.002
NR-ER : 0.427
NR-ER-LBD : 0.891
NR-PPAR-gamma : 0.002
SR-ARE : 0.017
SR-ATAD5 : 0.006
SR-HSE : 0.271
SR-MMP : 0.079
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
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 : 12.38
t1/2 : 0.105
|