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Details of : Benzyl-Amine
Canonical Smiles : C1=Cc=C(C=C1)Cn
Inchi Key : Wgqkybskwiadbv-Uhfffaoysa-N
IUPAC : Phenylmethanamine
Pubchem ID : 7504
Smiles : NCc1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 107.07
Volume : 124.159
Density : 0.862
nHA : 1
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 0
TPSA : 26.02
logS : 0.784
logP: 1.185
logD7.4 : 0.612
ABSORPTION
Caco-2 Permeability : -4.492
MDCK Permeability : 0.0000590408
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.008
F20% : 0.116
F30% : 0.002
DISTRIBUTION
PPB : 0.11763
VD : 4.212
BBB Penetration : 0.62
Fu : 0.718397
METABOLISM
CYP 1A2 inhibitor : 0.889
CYP 1A2 substrate : 0.351
CYP 2C19 inhibitor : 0.188
CYP 2C19 substrate : 0.481
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.203
CYP 2D6 inhibitor : 0.555
CYP 2D6 substrate : 0.851
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.247
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MEDICINAL CHEMISTRY
QED : 0.572
SAscore : 1.223
Fsp : 0.143
MCE-18 : 4
NPscore : -0.225
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.101
H-HT : 0.218
DILI : 0.033
AMES Toxicity : 0.031
Rat Oral Acute Toxicity : 0.777
FDAMDD : 0.107
Skin Sensitization : 0.62
Carcinogencity : 0.074
Eye Corrosion : 0.996
Eye Irritation : 0.29
Respiratory Toxicity : 0.936
Bioconcentration Factor : 0.657
IGC50 : 2.785
LC50FM : 3.25
LC50DM : 3.835
NR-AR : 0.049
NR-AR-LBD: 0.004
NR-AhR : 0.022
NR-Aromatase : 0.006
NR-ER : 0.092
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.003
SR-ARE : 0.022
SR-ATAD5 : 0.011
SR-HSE : 0.064
SR-MMP : 0.008
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.194
t1/2 : 0.851
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