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

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Chemoinformaics analysis of  Herbolide-C


Physiochemical Properties
Molecular Weight 308.374 nRot 1
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 308.162 nRing 3
Solubility: LogS -2.73 nHRing 2
Solubility: LogP 2.852 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 48.403
nHD 0 BPOL 31.021
Medicinal Chemistry Properties
QED 0.423
Synth 4.974
Natural Product Likeliness 3.395
NR-PPAR-gamma 0.031
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.205
Pgp-sub 0.005
HIA 0.056
CACO-2 -4.687
Distribution
MDCK 0.000043
BBB 0.576
PPB 0.685963
VDSS 1.693
Metabolism
FU 0.326619
CYP1A2-inh 0.05
CYP1A2-sub 0.208
CYP2c19-inh 0.021
CYP2c19-sub 0.753
CYP2c9-inh 0.021
CYP2c9-sub 0.076
CYP2d6-inh 0.021
CYP2d6-sub 0.254
CYP3a4-inh 0.395
CYP3a4-sub 0.312
Excretion
CL 11.845
T12 0.118
Toxicity
hERG 0.018
Ames 0.024
ROA 0.363
SkinSen 0.149
Carcinogencity 0.149
EI 0.022
Respiratory 0.278
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.890911
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A database of all the medicinal plants having PAN India presence.
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