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

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Chemoinformaics analysis of ARISTOLOCHIC-ACID-I


Physiochemical Properties
Molecular Weight 341.275 nRot 3
Heavy Atom Molecular Weight 330.187 nRig 22
Exact Molecular Weight 341.054 nRing 4
Solubility: LogS -4.168 nHRing 1
Solubility: LogP 3.772 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 7 No. of Arom Bond 16
nHA 6 APOL 42.4387
nHD 1 BPOL 18.2773
Medicinal Chemistry Properties
QED 0.442
Synth 2.58
Natural Product Likeliness 0.552
NR-PPAR-gamma 0.612
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.004
CACO-2 -4.84
Distribution
MDCK 0.0000401
BBB 0.052
PPB 0.950736
VDSS 0.517
Metabolism
FU 0.0404421
CYP1A2-inh 0.818
CYP1A2-sub 0.406
CYP2c19-inh 0.152
CYP2c19-sub 0.075
CYP2c9-inh 0.66
CYP2c9-sub 0.42
CYP2d6-inh 0.758
CYP2d6-sub 0.143
CYP3a4-inh 0.321
CYP3a4-sub 0.039
Excretion
CL 4.608
T12 0.46
Toxicity
hERG 0.126
Ames 0.96
ROA 0.037
SkinSen 0.904
Carcinogencity 0.935
EI 0.693
Respiratory 0.946
NR-Aromatase 0.018
Antiviral Prediction
Antiviral Yes
Prediction 0.710563
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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