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

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Chemoinformaics analysis of Launobine


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 -1.733 nHRing 2
Solubility: LogP 2.204 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 0.847
Synth 3.331
Natural Product Likeliness 1.993
NR-PPAR-gamma 0.04
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.597
HIA 0.002
CACO-2 -4.999
Distribution
MDCK 0.0000157
BBB 0.823
PPB 0.934257
VDSS 1.823
Metabolism
FU 0.0604857
CYP1A2-inh 0.776
CYP1A2-sub 0.591
CYP2c19-inh 0.35
CYP2c19-sub 0.731
CYP2c9-inh 0.012
CYP2c9-sub 0.631
CYP2d6-inh 0.636
CYP2d6-sub 0.917
CYP3a4-inh 0.392
CYP3a4-sub 0.775
Excretion
CL 10.564
T12 0.182
Toxicity
hERG 0.653
Ames 0.797
ROA 0.673
SkinSen 0.517
Carcinogencity 0.411
EI 0.009
Respiratory 0.837
NR-Aromatase 0.195
Antiviral Prediction
Antiviral Yes
Prediction 0.790778
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