|
Details of : Â Dihydrocarveol-Acetate
Canonical Smiles : Cc1Ccc(Cc1Oc(=O)C)C(=C)C
Inchi Key : Tusiztvsusbsqi-Uhfffaoysa-N
IUPAC : (2-Methyl-5-Prop-1-En-2-Ylcyclohexyl) Acetate
Pubchem ID : 30248
Smiles : C=C(C)C1CCC(C)C(OC(C)=O)C1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 196.15
Volume : 219.859
Density : 0.892
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 3
TPSA : 26.3
logS : -3.182
logP: 3.2
logD7.4 : 3.059
ABSORPTION
Caco-2 Permeability : -4.458
MDCK Permeability : 0.0000239012
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.012
F20% : 0.004
F30% : 0.016
DISTRIBUTION
PPB : 0.551404
VD : 1.372
BBB Penetration : 0.99
Fu : 0.400914
METABOLISM
CYP 1A2 inhibitor : 0.055
CYP 1A2 substrate : 0.125
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.877
CYP 2C9 inhibitor : 0.021
CYP 2C9 substrate : 0.774
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.762
CYP 3A4 inhibitor : 0.169
CYP 3A4 substrate : 0.375
|
|
MEDICINAL CHEMISTRY
QED : 0.501
SAscore : 3.464
Fsp : 0.75
MCE-18 : 20.571
NPscore : 2.035
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.493
DILI : 0.628
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.08
Skin Sensitization : 0.281
Carcinogencity : 0.608
Eye Corrosion : 0.197
Eye Irritation : 0.853
Respiratory Toxicity : 0.532
Bioconcentration Factor : 1.496
IGC50 : 2.749
LC50FM : 3.362
LC50DM : 5.507
NR-AR : 0.646
NR-AR-LBD: 0.012
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.217
NR-ER-LBD : 0.65
NR-PPAR-gamma : 0.008
SR-ARE : 0.032
SR-ATAD5 : 0.006
SR-HSE : 0.131
SR-MMP : 0.024
SR-p53 : 0.015
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 : 5.97
t1/2 : 0.361
|
|