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

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Chemoinformaics analysis of Hispidol A


Physiochemical Properties
Molecular Weight 476.742 nRot 5
Heavy Atom Molecular Weight 424.326 nRig 20
Exact Molecular Weight 476.387 nRing 4
Solubility: LogS -3.728 nHRing 0
Solubility: LogP 4.556 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 87.9812
nHD 4 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.397
Synth 4.945
Natural Product Likeliness 3.392
NR-PPAR-gamma 0.047
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.413
Pgp-sub 0.004
HIA 0.029
CACO-2 -4.777
Distribution
MDCK 0.0000131
BBB 0.968
PPB 0.961543
VDSS 1.064
Metabolism
FU 0.0390323
CYP1A2-inh 0.006
CYP1A2-sub 0.228
CYP2c19-inh 0.012
CYP2c19-sub 0.934
CYP2c9-inh 0.098
CYP2c9-sub 0.494
CYP2d6-inh 0.003
CYP2d6-sub 0.365
CYP3a4-inh 0.097
CYP3a4-sub 0.376
Excretion
CL 10.817
T12 0.028
Toxicity
hERG 0.008
Ames 0.021
ROA 0.095
SkinSen 0.016
Carcinogencity 0.015
EI 0.007
Respiratory 0.959
NR-Aromatase 0.482
Antiviral Prediction
Antiviral No
Prediction 0.66111
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