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

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Chemoinformaics analysis of  Lantanolic-Acid


Physiochemical Properties
Molecular Weight 470.694 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 30
Exact Molecular Weight 470.34 nRing 7
Solubility: LogS -4.866 nHRing 2
Solubility: LogP 5.939 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 83.9805
nHD 2 BPOL 48.7515
Medicinal Chemistry Properties
QED 0.425
Synth 6.109
Natural Product Likeliness 3.443
NR-PPAR-gamma 0.866
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.05
CACO-2 -5.338
Distribution
MDCK 0.0000163
BBB 0.571
PPB 0.990632
VDSS 1.047
Metabolism
FU 0.0339902
CYP1A2-inh 0.008
CYP1A2-sub 0.805
CYP2c19-inh 0.033
CYP2c19-sub 0.925
CYP2c9-inh 0.168
CYP2c9-sub 0.265
CYP2d6-inh 0.014
CYP2d6-sub 0.337
CYP3a4-inh 0.283
CYP3a4-sub 0.414
Excretion
CL 4.316
T12 0.017
Toxicity
hERG 0.003
Ames 0.034
ROA 0.113
SkinSen 0.007
Carcinogencity 0.161
EI 0.047
Respiratory 0.974
NR-Aromatase 0.78
Antiviral Prediction
Antiviral Yes
Prediction 0.51371
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