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

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Chemoinformaics analysis of HERNANDEZINE


Physiochemical Properties
Molecular Weight 652.788 nRot 5
Heavy Atom Molecular Weight 608.436 nRig 42
Exact Molecular Weight 652.315 nRing 8
Solubility: LogS -4.696 nHRing 4
Solubility: LogP 5.777 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 48 No. of Aromatic Carbocycles 4
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 7 No. of Arom Bond 24
nHA 9 APOL 102.283
nHD 0 BPOL 59.7131
Medicinal Chemistry Properties
QED 0.223
Synth 5.844
Natural Product Likeliness 1.689
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.808
HIA 0.012
CACO-2 -5.35
Distribution
MDCK 0.0000248
BBB 0.205
PPB 0.720314
VDSS 0.729
Metabolism
FU 0.209138
CYP1A2-inh 0.034
CYP1A2-sub 0.972
CYP2c19-inh 0.059
CYP2c19-sub 0.982
CYP2c9-inh 0.024
CYP2c9-sub 0.733
CYP2d6-inh 0.005
CYP2d6-sub 0.959
CYP3a4-inh 0.104
CYP3a4-sub 0.966
Excretion
CL 8.085
T12 0.16
Toxicity
hERG 0.991
Ames 0.073
ROA 0.371
SkinSen 0.668
Carcinogencity 0.026
EI 0.004
Respiratory 0.569
NR-Aromatase 0.397
Antiviral Prediction
Antiviral Yes
Prediction 0.950027
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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