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

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Chemoinformaics analysis of Chebulinicacid


Physiochemical Properties
Molecular Weight 956.68 nRot 9
Heavy Atom Molecular Weight 924.424 nRig 48
Exact Molecular Weight 956.113 nRing 7
Solubility: LogS -2.822 nHRing 3
Solubility: LogP 1.012 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 68 No. of Aromatic Carbocycles 4
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 27 No. of Arom Bond 24
nHA 26 APOL 111.461
nHD 13 BPOL 50.3306
Medicinal Chemistry Properties
QED 0.042
Synth 6.853
Natural Product Likeliness 1.033
NR-PPAR-gamma 0.51
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.997
CACO-2 -6.995
Distribution
MDCK 0.00000728
BBB 0.001
PPB 0.822008
VDSS 0.43
Metabolism
FU 0.329171
CYP1A2-inh 0.008
CYP1A2-sub 0.006
CYP2c19-inh 0.008
CYP2c19-sub 0.015
CYP2c9-inh 0.367
CYP2c9-sub 0.02
CYP2d6-inh 0
CYP2d6-sub 0.045
CYP3a4-inh 0.01
CYP3a4-sub 0.001
Excretion
CL 6.324
T12 0.982
Toxicity
hERG 0.006
Ames 0.066
ROA 0.001
SkinSen 0.911
Carcinogencity 0.019
EI 0.91
Respiratory 0.001
NR-Aromatase 0.242
Antiviral Prediction
Antiviral Yes
Prediction 0.733005
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A database of all the medicinal plants having PAN India presence.
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