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

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Chemoinformaics analysis of Ineupatorolide A


Physiochemical Properties
Molecular Weight 366.454 nRot 3
Heavy Atom Molecular Weight 336.214 nRig 18
Exact Molecular Weight 366.204 nRing 2
Solubility: LogS -2.685 nHRing 1
Solubility: LogP 2.582 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 58.2158
nHD 1 BPOL 36.1722
Medicinal Chemistry Properties
QED 0.61
Synth 4.897
Natural Product Likeliness 2.788
NR-PPAR-gamma 0.704
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.03
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.67
Distribution
MDCK 0.0000189
BBB 0.864
PPB 0.55816
VDSS 0.609
Metabolism
FU 0.470098
CYP1A2-inh 0.125
CYP1A2-sub 0.419
CYP2c19-inh 0.087
CYP2c19-sub 0.493
CYP2c9-inh 0.107
CYP2c9-sub 0.048
CYP2d6-inh 0.025
CYP2d6-sub 0.078
CYP3a4-inh 0.514
CYP3a4-sub 0.302
Excretion
CL 11.462
T12 0.553
Toxicity
hERG 0.014
Ames 0.015
ROA 0.331
SkinSen 0.342
Carcinogencity 0.297
EI 0.043
Respiratory 0.945
NR-Aromatase 0.193
Antiviral Prediction
Antiviral Yes
Prediction 0.75289
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