|
Details of : α-Amyl cinnamyl alcohol
Canonical Smiles : CCCCCC(=CC1=CC=CC=C1)CO
Inchi Key : LIPHCKNQPJXUQF-KAMYIIQDSA-N
IUPAC : (2Z)-2-benzylideneheptan-1-ol
Pubchem ID : 6076971
Smiles : CCCCCC(=CC1=CC=CC=C1)CO
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.15
Volume : 240.388
Density : 0.849
nHA : 1
nHD : 1
nRot : 6
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.857
Stereo Centers : 0
TPSA : 20.23
logS : -3.013
logP: 3.554
logD7.4 : 3.462
ABSORPTION
Caco-2 Permeability : -4.359
MDCK Permeability : 0.000014829
Pgp-inhibitor : 0.359
Pgp-substrate : 0.37
HIA : 0.004
F20% : 0.021
F30% : 0.017
DISTRIBUTION
PPB : 0.940706
VD : 2.661
BBB Penetration : 0.994
Fu : 0.0386464
METABOLISM
CYP 1A2 inhibitor : 0.958
CYP 1A2 substrate : 0.808
CYP 2C19 inhibitor : 0.526
CYP 2C19 substrate : 0.204
CYP 2C9 inhibitor : 0.425
CYP 2C9 substrate : 0.658
CYP 2D6 inhibitor : 0.144
CYP 2D6 substrate : 0.242
CYP 3A4 inhibitor : 0.09
CYP 3A4 substrate : 0.233
|
|
MEDICINAL CHEMISTRY
QED : 0.701
SAscore : 2.092
Fsp : 0.429
MCE-18 : 5
NPscore : 0.754
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.098
H-HT : 0.032
DILI : 0.093
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.062
Skin Sensitization : 0.958
Carcinogencity : 0.131
Eye Corrosion : 0.574
Eye Irritation : 0.991
Respiratory Toxicity : 0.276
Bioconcentration Factor : 1.396
IGC50 : 4.064
LC50FM : 4.391
LC50DM : 3.813
NR-AR : 0.03
NR-AR-LBD: 0.005
NR-AhR : 0.017
NR-Aromatase : 0.014
NR-ER : 0.32
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.005
SR-ARE : 0.04
SR-ATAD5 : 0.007
SR-HSE : 0.012
SR-MMP : 0.068
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.962
t1/2 : 0.871
|
|