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

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Chemoinformaics analysis of Huperzine b


Physiochemical Properties
Molecular Weight 256.349 nRot 0
Heavy Atom Molecular Weight 236.189 nRig 21
Exact Molecular Weight 256.158 nRing 4
Solubility: LogS -2.706 nHRing 2
Solubility: LogP 0.976 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 43.0579
nHD 2 BPOL 22.0721
Medicinal Chemistry Properties
QED 0.698
Synth 5.005
Natural Product Likeliness 2.015
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.998
HIA 0.008
CACO-2 -5.326
Distribution
MDCK 0.00000845
BBB 0.635
PPB 0.381282
VDSS 1.437
Metabolism
FU 0.430834
CYP1A2-inh 0.118
CYP1A2-sub 0.875
CYP2c19-inh 0.394
CYP2c19-sub 0.258
CYP2c9-inh 0.12
CYP2c9-sub 0.368
CYP2d6-inh 0.275
CYP2d6-sub 0.836
CYP3a4-inh 0.44
CYP3a4-sub 0.571
Excretion
CL 5.129
T12 0.718
Toxicity
hERG 0.092
Ames 0.205
ROA 0.904
SkinSen 0.328
Carcinogencity 0.055
EI 0.012
Respiratory 0.916
NR-Aromatase 0.013
Antiviral Prediction
Antiviral No
Prediction 0.611257
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