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

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Chemoinformaics analysis of Benzyl-Piperidine


Physiochemical Properties
Molecular Weight 175.275 nRot 2
Heavy Atom Molecular Weight 158.139 nRig 12
Exact Molecular Weight 175.136 nRing 2
Solubility: LogS -2.061 nHRing 1
Solubility: LogP 2.881 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 32.4755
nHD 0 BPOL 18.7645
Medicinal Chemistry Properties
QED 0.668
Synth 1.284
Natural Product Likeliness -1.227
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.044
HIA 0.005
CACO-2 -4.517
Distribution
MDCK 0.000021
BBB 0.982
PPB 0.527402
VDSS 4.563
Metabolism
FU 0.365419
CYP1A2-inh 0.288
CYP1A2-sub 0.84
CYP2c19-inh 0.148
CYP2c19-sub 0.508
CYP2c9-inh 0.01
CYP2c9-sub 0.038
CYP2d6-inh 0.976
CYP2d6-sub 0.871
CYP3a4-inh 0.013
CYP3a4-sub 0.506
Excretion
CL 14.305
T12 0.329
Toxicity
hERG 0.389
Ames 0.016
ROA 0.852
SkinSen 0.907
Carcinogencity 0.115
EI 0.792
Respiratory 0.979
NR-Aromatase 0.018
Antiviral Prediction
Antiviral No
Prediction 0.677071
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