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

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Chemoinformaics analysis of Artonin H


Physiochemical Properties
Molecular Weight 506.595 nRot 8
Heavy Atom Molecular Weight 472.323 nRig 21
Exact Molecular Weight 506.23 nRing 3
Solubility: LogS -2.039 nHRing 1
Solubility: LogP 7.597 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 78.385
nHD 5 BPOL 36.713
Medicinal Chemistry Properties
QED 0.13
Synth 3.49
Natural Product Likeliness 1.952
NR-PPAR-gamma 0.981
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.587
Pgp-sub 0.833
HIA 0.122
CACO-2 -5.009
Distribution
MDCK 0.0000107
BBB 0.001
PPB 0.899487
VDSS 1.395
Metabolism
FU 0.111976
CYP1A2-inh 0.644
CYP1A2-sub 0.176
CYP2c19-inh 0.84
CYP2c19-sub 0.048
CYP2c9-inh 0.842
CYP2c9-sub 0.844
CYP2d6-inh 0.805
CYP2d6-sub 0.202
CYP3a4-inh 0.142
CYP3a4-sub 0.052
Excretion
CL 8.361
T12 0.502
Toxicity
hERG 0.01
Ames 0.639
ROA 0.086
SkinSen 0.836
Carcinogencity 0.266
EI 0.889
Respiratory 0.193
NR-Aromatase 0.89
Antiviral Prediction
Antiviral Yes
Prediction 0.836152
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