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

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Chemoinformaics analysis of HAPLANTHIN


Physiochemical Properties
Molecular Weight 448.424 nRot 5
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 448.137 nRing 4
Solubility: LogS -3.523 nHRing 2
Solubility: LogP 1.11 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 60.763
nHD 5 BPOL 31.889
Medicinal Chemistry Properties
QED 0.431
Synth 3.995
Natural Product Likeliness 1.939
NR-PPAR-gamma 0.934
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.349
HIA 0.823
CACO-2 -6.31
Distribution
MDCK 0.0000306
BBB 0.594
PPB 0.806715
VDSS 0.569
Metabolism
FU 0.128091
CYP1A2-inh 0.035
CYP1A2-sub 0.087
CYP2c19-inh 0.034
CYP2c19-sub 0.664
CYP2c9-inh 0.01
CYP2c9-sub 0.759
CYP2d6-inh 0.1
CYP2d6-sub 0.369
CYP3a4-inh 0.063
CYP3a4-sub 0.204
Excretion
CL 5.709
T12 0.243
Toxicity
hERG 0.022
Ames 0.488
ROA 0.272
SkinSen 0.089
Carcinogencity 0.847
EI 0.015
Respiratory 0.15
NR-Aromatase 0.333
Antiviral Prediction
Antiviral Yes
Prediction 0.714987
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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