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Details of : (phenylmethyl ) - (CAS) Benzylhydrazine -
Canonical Smiles : C1=CC=C(C=C1)CNN.Cl.Cl
Inchi Key : MSJHOJKVMMEMNX-UHFFFAOYSA-N
IUPAC : benzylhydrazine;dihydrochloride
Pubchem ID : 146540
Smiles : C1=CC=C(C=C1)CNN.Cl.Cl
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 122.08
Volume : 135.156
Density : 0.903
nHA : 2
nHD : 3
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 38.05
logS : 0.895
logP: 0.372
logD7.4 : 0.719
ABSORPTION
Caco-2 Permeability : -4.364
MDCK Permeability : 0.0000660615
Pgp-inhibitor : 0
Pgp-substrate : 0.009
HIA : 0.005
F20% : 0.009
F30% : 0.006
DISTRIBUTION
PPB : 0.288295
VD : 4.775
BBB Penetration : 0.965
Fu : 0.629426
METABOLISM
CYP 1A2 inhibitor : 0.971
CYP 1A2 substrate : 0.296
CYP 2C19 inhibitor : 0.473
CYP 2C19 substrate : 0.763
CYP 2C9 inhibitor : 0.046
CYP 2C9 substrate : 0.31
CYP 2D6 inhibitor : 0.824
CYP 2D6 substrate : 0.27
CYP 3A4 inhibitor : 0.309
CYP 3A4 substrate : 0.347
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MEDICINAL CHEMISTRY
QED : 0.446
SAscore : 1.669
Fsp : 0.143
MCE-18 : 4
NPscore : -0.665
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.041
H-HT : 0.789
DILI : 0.062
AMES Toxicity : 0.632
Rat Oral Acute Toxicity : 0.919
FDAMDD : 0.662
Skin Sensitization : 0.616
Carcinogencity : 0.553
Eye Corrosion : 0.964
Eye Irritation : 0.787
Respiratory Toxicity : 0.96
Bioconcentration Factor : 0.882
IGC50 : 2.925
LC50FM : 3.276
LC50DM : 3.967
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.973
NR-Aromatase : 0.005
NR-ER : 0.921
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.003
SR-ARE : 0.884
SR-ATAD5 : 0.689
SR-HSE : 0.019
SR-MMP : 0.363
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.712
t1/2 : 0.84
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