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

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Chemoinformaics analysis of Lucidumoside B


Physiochemical Properties
Molecular Weight 542.534 nRot 10
Heavy Atom Molecular Weight 508.262 nRig 20
Exact Molecular Weight 542.2 nRing 3
Solubility: LogS -2.069 nHRing 2
Solubility: LogP 0.997 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 13 APOL 74.847
nHD 6 BPOL 44.525
Medicinal Chemistry Properties
QED 0.162
Synth 4.653
Natural Product Likeliness 1.872
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.795
HIA 0.951
CACO-2 -6.028
Distribution
MDCK 0.0000866
BBB 0.291
PPB 0.582282
VDSS 0.366
Metabolism
FU 0.328922
CYP1A2-inh 0.049
CYP1A2-sub 0.091
CYP2c19-inh 0.051
CYP2c19-sub 0.068
CYP2c9-inh 0.064
CYP2c9-sub 0.22
CYP2d6-inh 0.097
CYP2d6-sub 0.108
CYP3a4-inh 0.162
CYP3a4-sub 0.184
Excretion
CL 4.153
T12 0.951
Toxicity
hERG 0.051
Ames 0.178
ROA 0.017
SkinSen 0.234
Carcinogencity 0.753
EI 0.024
Respiratory 0.329
NR-Aromatase 0.028
Antiviral Prediction
Antiviral Yes
Prediction 0.776396
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