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

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Chemoinformaics analysis of  Lantabetulic-Acid


Physiochemical Properties
Molecular Weight 470.694 nRot 2
Heavy Atom Molecular Weight 424.326 nRig 30
Exact Molecular Weight 470.34 nRing 7
Solubility: LogS -4.992 nHRing 2
Solubility: LogP 5.433 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 5
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 7
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 0.457
Synth 6.223
Natural Product Likeliness 3.255
NR-PPAR-gamma 0.508
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.016
CACO-2 -5.361
Distribution
MDCK 0.0000233
BBB 0.731
PPB 0.970075
VDSS 1.043
Metabolism
FU 0.0315158
CYP1A2-inh 0.01
CYP1A2-sub 0.865
CYP2c19-inh 0.022
CYP2c19-sub 0.941
CYP2c9-inh 0.143
CYP2c9-sub 0.279
CYP2d6-inh 0.006
CYP2d6-sub 0.57
CYP3a4-inh 0.264
CYP3a4-sub 0.466
Excretion
CL 6.727
T12 0.018
Toxicity
hERG 0.018
Ames 0.023
ROA 0.366
SkinSen 0.033
Carcinogencity 0.062
EI 0.011
Respiratory 0.932
NR-Aromatase 0.8
Antiviral Prediction
Antiviral No
Prediction 0.54505
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