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

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Chemoinformaics analysis of Arvenin III


Physiochemical Properties
Molecular Weight 678.816 nRot 7
Heavy Atom Molecular Weight 624.384 nRig 30
Exact Molecular Weight 678.362 nRing 5
Solubility: LogS -2.736 nHRing 1
Solubility: LogP 0.866 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 102 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 105.751
nHD 7 BPOL 60.2492
Medicinal Chemistry Properties
QED 0.147
Synth 5.786
Natural Product Likeliness 2.891
NR-PPAR-gamma 0.387
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.174
Pgp-sub 0.262
HIA 0.926
CACO-2 -5.301
Distribution
MDCK 0.000139963
BBB 0.156
PPB 0.636852
VDSS 0.437
Metabolism
FU 0.210825
CYP1A2-inh 0
CYP1A2-sub 0.337
CYP2c19-inh 0.003
CYP2c19-sub 0.734
CYP2c9-inh 0.001
CYP2c9-sub 0.183
CYP2d6-inh 0
CYP2d6-sub 0.058
CYP3a4-inh 0.396
CYP3a4-sub 0.125
Excretion
CL 1.484
T12 0.197
Toxicity
hERG 0.001
Ames 0.1
ROA 0.95
SkinSen 0.004
Carcinogencity 0.805
EI 0.004
Respiratory 0.842
NR-Aromatase 0.906
Antiviral Prediction
Antiviral Yes
Prediction 0.870493
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