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

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Chemoinformaics analysis of sesquilignan


Physiochemical Properties
Molecular Weight 558.624 nRot 15
Heavy Atom Molecular Weight 520.32 nRig 18
Exact Molecular Weight 558.247 nRing 3
Solubility: LogS -4.024 nHRing 0
Solubility: LogP 1.575 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 3
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 10 No. of Arom Bond 18
nHA 10 APOL 83.4581
nHD 6 BPOL 45.0659
Medicinal Chemistry Properties
QED 0.164
Synth 3.922
Natural Product Likeliness 0.872
NR-PPAR-gamma 0.109
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0.057
HIA 0.817
CACO-2 -5.369
Distribution
MDCK 0.0000143
BBB 0.094
PPB 0.901142
VDSS 0.527
Metabolism
FU 0.0886913
CYP1A2-inh 0.062
CYP1A2-sub 0.836
CYP2c19-inh 0.04
CYP2c19-sub 0.844
CYP2c9-inh 0.114
CYP2c9-sub 0.756
CYP2d6-inh 0.241
CYP2d6-sub 0.923
CYP3a4-inh 0.778
CYP3a4-sub 0.906
Excretion
CL 12.647
T12 0.876
Toxicity
hERG 0.193
Ames 0.068
ROA 0.015
SkinSen 0.179
Carcinogencity 0.03
EI 0.009
Respiratory 0.005
NR-Aromatase 0.79
Antiviral Prediction
Antiviral Yes
Prediction 0.892339
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