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

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Chemoinformaics analysis of Hosenkol C


Physiochemical Properties
Molecular Weight 492.741 nRot 6
Heavy Atom Molecular Weight 440.325 nRig 22
Exact Molecular Weight 492.381 nRing 4
Solubility: LogS -3.733 nHRing 0
Solubility: LogP 3.357 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 87 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 88.7832
nHD 5 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.353
Synth 5.117
Natural Product Likeliness 2.736
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.032
Pgp-sub 0.001
HIA 0.085
CACO-2 -4.888
Distribution
MDCK 0.0000146
BBB 0.083
PPB 0.955904
VDSS 0.913
Metabolism
FU 0.018974
CYP1A2-inh 0.008
CYP1A2-sub 0.12
CYP2c19-inh 0.004
CYP2c19-sub 0.817
CYP2c9-inh 0.047
CYP2c9-sub 0.024
CYP2d6-inh 0.008
CYP2d6-sub 0.165
CYP3a4-inh 0.25
CYP3a4-sub 0.174
Excretion
CL 7.652
T12 0.155
Toxicity
hERG 0.05
Ames 0.032
ROA 0.04
SkinSen 0.197
Carcinogencity 0.015
EI 0.016
Respiratory 0.859
NR-Aromatase 0.792
Antiviral Prediction
Antiviral Yes
Prediction 0.681108
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