OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Benzylamine


Physiochemical Properties
Molecular Weight 107.156 nRot 1
Heavy Atom Molecular Weight 98.084 nRig 0
Exact Molecular Weight 107.074 nRing 1
Solubility: LogS -8.038 nHRing 0
Solubility: LogP 15.402 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 18.7911
nHD 1 BPOL 8.45886
Medicinal Chemistry Properties
QED 0.08
Synth 1.58
Natural Product Likeliness 0.198
NR-PPAR-gamma 0.088
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.691
Distribution
MDCK 0.00000072
BBB 0
PPB 1.0325
VDSS 5.757
Metabolism
FU 0.00493583
CYP1A2-inh 0.015
CYP1A2-sub 0.097
CYP2c19-inh 0.067
CYP2c19-sub 0.038
CYP2c9-inh 0.005
CYP2c9-sub 0.985
CYP2d6-inh 0.013
CYP2d6-sub 0.005
CYP3a4-inh 0.082
CYP3a4-sub 0.004
Excretion
CL 4.566
T12 0.003
Toxicity
hERG 0.776
Ames 0.009
ROA 0.003
SkinSen 0.989
Carcinogencity 0.009
EI 0.912
Respiratory 0.143
NR-Aromatase 0.05
Antiviral Prediction
Antiviral No
Prediction 0.912002
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A database of all the medicinal plants having PAN India presence.
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