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

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Chemoinformaics analysis of HARMALINIC-ACID


Physiochemical Properties
Molecular Weight 332.44 nRot 5
Heavy Atom Molecular Weight 304.216 nRig 17
Exact Molecular Weight 332.199 nRing 3
Solubility: LogS -4.07 nHRing 1
Solubility: LogP 3.427 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 52 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 4 No. of Arom Bond 5
nHA 3 APOL 55.2782
nHD 2 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.853
Synth 4.355
Natural Product Likeliness 2.781
NR-PPAR-gamma 0.195
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.021
Pgp-sub 0.001
HIA 0.027
CACO-2 -5.029
Distribution
MDCK 0.0000164
BBB 0.199
PPB 0.979146
VDSS 1.133
Metabolism
FU 0.0210607
CYP1A2-inh 0.043
CYP1A2-sub 0.294
CYP2c19-inh 0.035
CYP2c19-sub 0.348
CYP2c9-inh 0.342
CYP2c9-sub 0.129
CYP2d6-inh 0.043
CYP2d6-sub 0.511
CYP3a4-inh 0.091
CYP3a4-sub 0.19
Excretion
CL 10.705
T12 0.717
Toxicity
hERG 0.042
Ames 0.007
ROA 0.896
SkinSen 0.054
Carcinogencity 0.842
EI 0.044
Respiratory 0.974
NR-Aromatase 0.107
Antiviral Prediction
Antiviral No
Prediction 0.586708
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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