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

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Chemoinformaics analysis of Arvenin I


Physiochemical Properties
Molecular Weight 720.853 nRot 8
Heavy Atom Molecular Weight 664.405 nRig 31
Exact Molecular Weight 720.372 nRing 5
Solubility: LogS -3.123 nHRing 1
Solubility: LogP 1.64 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 107 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 111.226
nHD 6 BPOL 64.8596
Medicinal Chemistry Properties
QED 0.119
Synth 5.864
Natural Product Likeliness 2.87
NR-PPAR-gamma 0.649
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.976
Pgp-sub 0.4
HIA 0.961
CACO-2 -5.374
Distribution
MDCK 0.000108639
BBB 0.176
PPB 0.686149
VDSS 0.476
Metabolism
FU 0.202635
CYP1A2-inh 0
CYP1A2-sub 0.211
CYP2c19-inh 0.003
CYP2c19-sub 0.722
CYP2c9-inh 0.001
CYP2c9-sub 0.115
CYP2d6-inh 0.001
CYP2d6-sub 0.053
CYP3a4-inh 0.458
CYP3a4-sub 0.199
Excretion
CL 1.696
T12 0.161
Toxicity
hERG 0.001
Ames 0.082
ROA 0.942
SkinSen 0.003
Carcinogencity 0.883
EI 0.004
Respiratory 0.931
NR-Aromatase 0.889
Antiviral Prediction
Antiviral Yes
Prediction 0.859239
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