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Details of : Â Dihydrocapsaicin
Canonical Smiles : Cc(C)Ccccccc(=O)Ncc1=Cc(=C(C=C1)O)Oc
Inchi Key : Xjqpqklurwnaah-Uhfffaoysa-N
IUPAC : N-[(4-Hydroxy-3-Methoxyphenyl)Methyl]-8-Methylnonanamide
Pubchem ID : 107982
Smiles : COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 307.21
Volume : 338.149
Density : 0.909
nHA : 4
nHD : 2
nRot : 11
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 7
Flexibility : 1.571
Stereo Centers : 0
TPSA : 58.56
logS : -3.425
logP: 3.937
logD7.4 : 3.857
ABSORPTION
Caco-2 Permeability : -4.541
MDCK Permeability : 0.000023652
Pgp-inhibitor : 0.007
Pgp-substrate : 0.016
HIA : 0.003
F20% : 0.965
F30% : 0.072
DISTRIBUTION
PPB : 0.962197
VD : 0.733
BBB Penetration : 0.911
Fu : 0.0338939
METABOLISM
CYP 1A2 inhibitor : 0.759
CYP 1A2 substrate : 0.903
CYP 2C19 inhibitor : 0.902
CYP 2C19 substrate : 0.779
CYP 2C9 inhibitor : 0.722
CYP 2C9 substrate : 0.94
CYP 2D6 inhibitor : 0.836
CYP 2D6 substrate : 0.859
CYP 3A4 inhibitor : 0.879
CYP 3A4 substrate : 0.222
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MEDICINAL CHEMISTRY
QED : 0.642
SAscore : 1.877
Fsp : 0.611
MCE-18 : 8
NPscore : 0.067
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.122
H-HT : 0.136
DILI : 0.067
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.019
Skin Sensitization : 0.877
Carcinogencity : 0.04
Eye Corrosion : 0.006
Eye Irritation : 0.07
Respiratory Toxicity : 0.06
Bioconcentration Factor : 0.829
IGC50 : 4.557
LC50FM : 4.756
LC50DM : 4.844
NR-AR : 0.282
NR-AR-LBD: 0.003
NR-AhR : 0.119
NR-Aromatase : 0.032
NR-ER : 0.158
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.026
SR-ARE : 0.138
SR-ATAD5 : 0.058
SR-HSE : 0.088
SR-MMP : 0.303
SR-p53 : 0.02
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.66
t1/2 : 0.856
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