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

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Chemoinformaics analysis of Hibiscone A


Physiochemical Properties
Molecular Weight 232.323 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 15
Exact Molecular Weight 232.146 nRing 3
Solubility: LogS -5.709 nHRing 1
Solubility: LogP 4.458 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 39.9899
nHD 0 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.737
Synth 4.263
Natural Product Likeliness 1.994
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.273
Pgp-sub 0.01
HIA 0.003
CACO-2 -4.629
Distribution
MDCK 0.0000207
BBB 0.043
PPB 0.971573
VDSS 2.393
Metabolism
FU 0.0347882
CYP1A2-inh 0.703
CYP1A2-sub 0.721
CYP2c19-inh 0.52
CYP2c19-sub 0.797
CYP2c9-inh 0.797
CYP2c9-sub 0.289
CYP2d6-inh 0.103
CYP2d6-sub 0.486
CYP3a4-inh 0.493
CYP3a4-sub 0.539
Excretion
CL 7.775
T12 0.24
Toxicity
hERG 0.04
Ames 0.018
ROA 0.916
SkinSen 0.195
Carcinogencity 0.31
EI 0.323
Respiratory 0.938
NR-Aromatase 0.604
Antiviral Prediction
Antiviral Yes
Prediction 0.74421
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