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

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Chemoinformaics analysis of Hydnowightin


Physiochemical Properties
Molecular Weight 642.613 nRot 8
Heavy Atom Molecular Weight 612.373 nRig 36
Exact Molecular Weight 642.174 nRing 6
Solubility: LogS -4.066 nHRing 2
Solubility: LogP 5.003 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 47 No. of Aromatic Carbocycles 4
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 12 No. of Arom Bond 29
nHA 12 APOL 88.0778
nHD 6 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.128
Synth 4.078
Natural Product Likeliness 1.502
NR-PPAR-gamma 0.904
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.993
Pgp-sub 0.06
HIA 0.759
CACO-2 -6.021
Distribution
MDCK 0.0000109
BBB 0.001
PPB 0.942489
VDSS 0.505
Metabolism
FU 0.118991
CYP1A2-inh 0.295
CYP1A2-sub 0.764
CYP2c19-inh 0.103
CYP2c19-sub 0.052
CYP2c9-inh 0.776
CYP2c9-sub 0.527
CYP2d6-inh 0.033
CYP2d6-sub 0.814
CYP3a4-inh 0.417
CYP3a4-sub 0.403
Excretion
CL 4.053
T12 0.829
Toxicity
hERG 0.187
Ames 0.604
ROA 0.124
SkinSen 0.944
Carcinogencity 0.226
EI 0.67
Respiratory 0.076
NR-Aromatase 0.779
Antiviral Prediction
Antiviral Yes
Prediction 0.942305
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