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

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Chemoinformaics analysis of Lophanthoidin E


Physiochemical Properties
Molecular Weight 406.475 nRot 3
Heavy Atom Molecular Weight 376.235 nRig 18
Exact Molecular Weight 406.199 nRing 3
Solubility: LogS -3.895 nHRing 0
Solubility: LogP 3.387 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 62.3578
nHD 3 BPOL 34.4362
Medicinal Chemistry Properties
QED 0.345
Synth 4.544
Natural Product Likeliness 2.382
NR-PPAR-gamma 0.95
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.037
Pgp-sub 0.04
HIA 0.068
CACO-2 -4.95
Distribution
MDCK 0.0000168
BBB 0.099
PPB 0.976246
VDSS 1.387
Metabolism
FU 0.0539757
CYP1A2-inh 0.049
CYP1A2-sub 0.202
CYP2c19-inh 0.022
CYP2c19-sub 0.393
CYP2c9-inh 0.119
CYP2c9-sub 0.533
CYP2d6-inh 0.074
CYP2d6-sub 0.17
CYP3a4-inh 0.146
CYP3a4-sub 0.197
Excretion
CL 1.32
T12 0.321
Toxicity
hERG 0.004
Ames 0.215
ROA 0.166
SkinSen 0.808
Carcinogencity 0.041
EI 0.596
Respiratory 0.184
NR-Aromatase 0.872
Antiviral Prediction
Antiviral Yes
Prediction 0.647445
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