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

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Chemoinformaics analysis of Hydnocarpin


Physiochemical Properties
Molecular Weight 464.426 nRot 4
Heavy Atom Molecular Weight 444.266 nRig 29
Exact Molecular Weight 464.111 nRing 5
Solubility: LogS -4.401 nHRing 2
Solubility: LogP 3.69 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 3
nHetero 9 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 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 9 No. of Arom Bond 23
nHA 9 APOL 62.3039
nHD 4 BPOL 27.8761
Medicinal Chemistry Properties
QED 0.358
Synth 3.5
Natural Product Likeliness 1.727
NR-PPAR-gamma 0.97
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.685
Pgp-sub 0.021
HIA 0.326
CACO-2 -5.157
Distribution
MDCK 0.0000124
BBB 0.005
PPB 0.955399
VDSS 0.555
Metabolism
FU 0.0706228
CYP1A2-inh 0.539
CYP1A2-sub 0.724
CYP2c19-inh 0.55
CYP2c19-sub 0.059
CYP2c9-inh 0.842
CYP2c9-sub 0.889
CYP2d6-inh 0.535
CYP2d6-sub 0.88
CYP3a4-inh 0.747
CYP3a4-sub 0.316
Excretion
CL 4.415
T12 0.568
Toxicity
hERG 0.052
Ames 0.43
ROA 0.153
SkinSen 0.663
Carcinogencity 0.194
EI 0.544
Respiratory 0.054
NR-Aromatase 0.899
Antiviral Prediction
Antiviral Yes
Prediction 0.714418
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