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

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Chemoinformaics analysis of  Lantadene-B


Physiochemical Properties
Molecular Weight 552.796 nRot 3
Heavy Atom Molecular Weight 500.38 nRig 30
Exact Molecular Weight 552.381 nRing 5
Solubility: LogS -5.314 nHRing 0
Solubility: LogP 6.379 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 92 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 97.1332
nHD 1 BPOL 56.5068
Medicinal Chemistry Properties
QED 0.218
Synth 4.992
Natural Product Likeliness 3.218
NR-PPAR-gamma 0.98
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0
HIA 0.096
CACO-2 -5.215
Distribution
MDCK 0.0000148
BBB 0.997
PPB 0.95946
VDSS 0.795
Metabolism
FU 0.036311
CYP1A2-inh 0.005
CYP1A2-sub 0.582
CYP2c19-inh 0.105
CYP2c19-sub 0.956
CYP2c9-inh 0.255
CYP2c9-sub 0.955
CYP2d6-inh 0.049
CYP2d6-sub 0.469
CYP3a4-inh 0.27
CYP3a4-sub 0.399
Excretion
CL 4.439
T12 0.042
Toxicity
hERG 0
Ames 0.017
ROA 0.226
SkinSen 0.021
Carcinogencity 0.178
EI 0.576
Respiratory 0.977
NR-Aromatase 0.761
Antiviral Prediction
Antiviral Yes
Prediction 0.71101
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