|
Details of : Perillaldehyde
Canonical Smiles : Cc(=C)C1Ccc(=Cc1)C=O
Inchi Key : Rumoyjjnumefdd-Uhfffaoysa-N
IUPAC : 4-Prop-1-En-2-Ylcyclohexene-1-Carbaldehyde
Pubchem ID : 16441
Smiles : C=C(C)C1CC=C(C=O)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 173.841
Density : 0.863
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 1
TPSA : 17.07
logS : -2.677
logP: 2.431
logD7.4 : 2.187
ABSORPTION
Caco-2 Permeability : -4.389
MDCK Permeability : 0.0000249507
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.01
F20% : 0.005
F30% : 0.002
DISTRIBUTION
PPB : 0.542803
VD : 1.565
BBB Penetration : 0.995
Fu : 0.435472
METABOLISM
CYP 1A2 inhibitor : 0.336
CYP 1A2 substrate : 0.804
CYP 2C19 inhibitor : 0.201
CYP 2C19 substrate : 0.747
CYP 2C9 inhibitor : 0.032
CYP 2C9 substrate : 0.87
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.032
CYP 3A4 substrate : 0.27
|
|
MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 3.684
Fsp : 0.5
MCE-18 : 15.2
NPscore : 2.44
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.66
DILI : 0.107
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.874
Skin Sensitization : 0.93
Carcinogencity : 0.889
Eye Corrosion : 0.935
Eye Irritation : 0.987
Respiratory Toxicity : 0.91
Bioconcentration Factor : 0.613
IGC50 : 3.209
LC50FM : 3.364
LC50DM : 4.622
NR-AR : 0.014
NR-AR-LBD: 0.008
NR-AhR : 0.009
NR-Aromatase : 0.012
NR-ER : 0.1
NR-ER-LBD : 0.381
NR-PPAR-gamma : 0.005
SR-ARE : 0.126
SR-ATAD5 : 0.011
SR-HSE : 0.036
SR-MMP : 0.013
SR-p53 : 0.023
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.276
t1/2 : 0.61
|
|