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

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Chemoinformaics analysis of  Herbolide-H


Physiochemical Properties
Molecular Weight 250.338 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 16
Exact Molecular Weight 250.157 nRing 2
Solubility: LogS -2.574 nHRing 1
Solubility: LogP 2.388 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 42.1254
nHD 1 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.531
Synth 4.731
Natural Product Likeliness 3.055
NR-PPAR-gamma 0.031
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.115
CACO-2 -4.472
Distribution
MDCK 0.0000239
BBB 0.989
PPB 0.551935
VDSS 1.102
Metabolism
FU 0.456898
CYP1A2-inh 0.119
CYP1A2-sub 0.287
CYP2c19-inh 0.05
CYP2c19-sub 0.59
CYP2c9-inh 0.034
CYP2c9-sub 0.391
CYP2d6-inh 0.008
CYP2d6-sub 0.283
CYP3a4-inh 0.116
CYP3a4-sub 0.274
Excretion
CL 6.465
T12 0.141
Toxicity
hERG 0.013
Ames 0.071
ROA 0.214
SkinSen 0.041
Carcinogencity 0.191
EI 0.044
Respiratory 0.651
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.904736
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