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

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Chemoinformaics analysis of ARTABOTNAINE B


Physiochemical Properties
Molecular Weight 311.337 nRot 1
Heavy Atom Molecular Weight 294.201 nRig 24
Exact Molecular Weight 311.116 nRing 5
Solubility: LogS -2.843 nHRing 2
Solubility: LogP 1.799 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 45.7035
nHD 2 BPOL 22.8325
Medicinal Chemistry Properties
QED 0.846
Synth 3.704
Natural Product Likeliness 1.765
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.836
HIA 0.003
CACO-2 -4.861
Distribution
MDCK 0.0000202
BBB 0.882
PPB 0.845766
VDSS 2.516
Metabolism
FU 0.108396
CYP1A2-inh 0.429
CYP1A2-sub 0.676
CYP2c19-inh 0.158
CYP2c19-sub 0.887
CYP2c9-inh 0.013
CYP2c9-sub 0.823
CYP2d6-inh 0.645
CYP2d6-sub 0.853
CYP3a4-inh 0.558
CYP3a4-sub 0.741
Excretion
CL 4.701
T12 0.112
Toxicity
hERG 0.191
Ames 0.812
ROA 0.575
SkinSen 0.12
Carcinogencity 0.135
EI 0.009
Respiratory 0.767
NR-Aromatase 0.042
Antiviral Prediction
Antiviral Yes
Prediction 0.802236
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