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

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Chemoinformaics analysis of Hispidogenin


Physiochemical Properties
Molecular Weight 430.629 nRot 0
Heavy Atom Molecular Weight 388.293 nRig 31
Exact Molecular Weight 430.308 nRing 6
Solubility: LogS -4.545 nHRing 2
Solubility: LogP 4.528 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 76.3033
nHD 1 BPOL 46.4747
Medicinal Chemistry Properties
QED 0.589
Synth 5.448
Natural Product Likeliness 3.284
NR-PPAR-gamma 0.078
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.62
HIA 0.006
CACO-2 -4.87
Distribution
MDCK 0.0000163
BBB 0.833
PPB 0.753441
VDSS 1.426
Metabolism
FU 0.0462901
CYP1A2-inh 0.037
CYP1A2-sub 0.531
CYP2c19-inh 0.029
CYP2c19-sub 0.813
CYP2c9-inh 0.126
CYP2c9-sub 0.035
CYP2d6-inh 0.005
CYP2d6-sub 0.544
CYP3a4-inh 0.182
CYP3a4-sub 0.28
Excretion
CL 15.506
T12 0.622
Toxicity
hERG 0.986
Ames 0.03
ROA 0.657
SkinSen 0.936
Carcinogencity 0.404
EI 0.113
Respiratory 0.979
NR-Aromatase 0.125
Antiviral Prediction
Antiviral Yes
Prediction 0.766146
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