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

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Chemoinformaics analysis of Huperzine A


Physiochemical Properties
Molecular Weight 242.322 nRot 0
Heavy Atom Molecular Weight 224.178 nRig 17
Exact Molecular Weight 242.142 nRing 3
Solubility: LogS -2.461 nHRing 1
Solubility: LogP 1.669 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 40.0543
nHD 2 BPOL 18.9257
Medicinal Chemistry Properties
QED 0.684
Synth 4.941
Natural Product Likeliness 2.321
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.685
HIA 0.007
CACO-2 -5.346
Distribution
MDCK 0.00000849
BBB 0.084
PPB 0.834974
VDSS 1.95
Metabolism
FU 0.152049
CYP1A2-inh 0.183
CYP1A2-sub 0.683
CYP2c19-inh 0.385
CYP2c19-sub 0.195
CYP2c9-inh 0.26
CYP2c9-sub 0.157
CYP2d6-inh 0.085
CYP2d6-sub 0.186
CYP3a4-inh 0.691
CYP3a4-sub 0.546
Excretion
CL 6.179
T12 0.837
Toxicity
hERG 0.019
Ames 0.262
ROA 0.571
SkinSen 0.089
Carcinogencity 0.368
EI 0.012
Respiratory 0.963
NR-Aromatase 0.575
Antiviral Prediction
Antiviral No
Prediction 0.591416
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