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

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Chemoinformaics analysis of Arunachalin


Physiochemical Properties
Molecular Weight 484.677 nRot 2
Heavy Atom Molecular Weight 440.325 nRig 31
Exact Molecular Weight 484.319 nRing 7
Solubility: LogS -4.294 nHRing 3
Solubility: LogP 4.805 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 3
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 83.4489
nHD 1 BPOL 50.2171
Medicinal Chemistry Properties
QED 0.431
Synth 5.998
Natural Product Likeliness 3.526
NR-PPAR-gamma 0.158
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.992
Pgp-sub 0.003
HIA 0.007
CACO-2 -5.095
Distribution
MDCK 0.0000138
BBB 0.48
PPB 0.851596
VDSS 2.027
Metabolism
FU 0.124469
CYP1A2-inh 0.006
CYP1A2-sub 0.932
CYP2c19-inh 0.021
CYP2c19-sub 0.929
CYP2c9-inh 0.078
CYP2c9-sub 0.018
CYP2d6-inh 0.007
CYP2d6-sub 0.083
CYP3a4-inh 0.724
CYP3a4-sub 0.853
Excretion
CL 11.627
T12 0.233
Toxicity
hERG 0.076
Ames 0.039
ROA 0.796
SkinSen 0.758
Carcinogencity 0.815
EI 0.021
Respiratory 0.985
NR-Aromatase 0.875
Antiviral Prediction
Antiviral Yes
Prediction 0.755858
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