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

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Chemoinformaics analysis of AESCIGENIN


Physiochemical Properties
Molecular Weight 488.709 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 28
Exact Molecular Weight 488.35 nRing 6
Solubility: LogS -4.125 nHRing 1
Solubility: LogP 3.813 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 86.1161
nHD 4 BPOL 49.8899
Medicinal Chemistry Properties
QED 0.44
Synth 5.996
Natural Product Likeliness 3.382
NR-PPAR-gamma 0.837
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.565
Pgp-sub 0.001
HIA 0.06
CACO-2 -4.947
Distribution
MDCK 0.0000229
BBB 0.938
PPB 0.918399
VDSS 1.53
Metabolism
FU 0.0784237
CYP1A2-inh 0.003
CYP1A2-sub 0.162
CYP2c19-inh 0.004
CYP2c19-sub 0.921
CYP2c9-inh 0.028
CYP2c9-sub 0.057
CYP2d6-inh 0.004
CYP2d6-sub 0.303
CYP3a4-inh 0.186
CYP3a4-sub 0.317
Excretion
CL 12.07
T12 0.03
Toxicity
hERG 0.007
Ames 0.041
ROA 0.188
SkinSen 0.016
Carcinogencity 0.04
EI 0.024
Respiratory 0.97
NR-Aromatase 0.874
Antiviral Prediction
Antiviral Yes
Prediction 0.609802
OSADHI

A database of all the medicinal plants having PAN India presence.
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