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

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Chemoinformaics analysis of Dorspoinsettifolin


Physiochemical Properties
Molecular Weight 336.387 nRot 2
Heavy Atom Molecular Weight 316.227 nRig 23
Exact Molecular Weight 336.136 nRing 4
Solubility: LogS -5.2 nHRing 2
Solubility: LogP 4.881 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 51.6139
nHD 0 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.805
Synth 3.105
Natural Product Likeliness 1.956
NR-PPAR-gamma 0.924
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0
HIA 0.005
CACO-2 -4.617
Distribution
MDCK 0.000014
BBB 0.084
PPB 0.991925
VDSS 0.543
Metabolism
FU 0.0124884
CYP1A2-inh 0.795
CYP1A2-sub 0.912
CYP2c19-inh 0.961
CYP2c19-sub 0.633
CYP2c9-inh 0.947
CYP2c9-sub 0.926
CYP2d6-inh 0.928
CYP2d6-sub 0.881
CYP3a4-inh 0.905
CYP3a4-sub 0.512
Excretion
CL 4.252
T12 0.074
Toxicity
hERG 0.678
Ames 0.48
ROA 0.742
SkinSen 0.187
Carcinogencity 0.899
EI 0.048
Respiratory 0.918
NR-Aromatase 0.863
Antiviral Prediction
Antiviral Yes
Prediction 0.813763
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