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

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Chemoinformaics analysis of Incaspitolide B


Physiochemical Properties
Molecular Weight 452.544 nRot 5
Heavy Atom Molecular Weight 416.256 nRig 19
Exact Molecular Weight 452.241 nRing 2
Solubility: LogS -2.357 nHRing 1
Solubility: LogP 2.938 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 70.5005
nHD 1 BPOL 44.7955
Medicinal Chemistry Properties
QED 0.385
Synth 5.13
Natural Product Likeliness 2.665
NR-PPAR-gamma 0.891
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.682
Pgp-sub 0
HIA 0.01
CACO-2 -4.843
Distribution
MDCK 0.0000451
BBB 0.243
PPB 0.67143
VDSS 0.991
Metabolism
FU 0.454042
CYP1A2-inh 0.082
CYP1A2-sub 0.245
CYP2c19-inh 0.061
CYP2c19-sub 0.497
CYP2c9-inh 0.103
CYP2c9-sub 0.031
CYP2d6-inh 0.021
CYP2d6-sub 0.052
CYP3a4-inh 0.67
CYP3a4-sub 0.339
Excretion
CL 11.076
T12 0.345
Toxicity
hERG 0.014
Ames 0.011
ROA 0.611
SkinSen 0.238
Carcinogencity 0.107
EI 0.042
Respiratory 0.91
NR-Aromatase 0.023
Antiviral Prediction
Antiviral Yes
Prediction 0.830956
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