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

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Chemoinformaics analysis of capensinidin


Physiochemical Properties
Molecular Weight 345.327 nRot 4
Heavy Atom Molecular Weight 328.191 nRig 17
Exact Molecular Weight 345.097 nRing 3
Solubility: LogS -4.133 nHRing 1
Solubility: LogP 3.437 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 6 APOL 47.0095
nHD 3 BPOL 23.9985
Medicinal Chemistry Properties
QED 0.622
Synth 2.888
Natural Product Likeliness 1.436
NR-PPAR-gamma 0.945
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.066
Pgp-sub 0.2
HIA 0.034
CACO-2 -5.029
Distribution
MDCK 0.0000151
BBB 0.005
PPB 0.895421
VDSS 0.888
Metabolism
FU 0.16119
CYP1A2-inh 0.893
CYP1A2-sub 0.938
CYP2c19-inh 0.034
CYP2c19-sub 0.114
CYP2c9-inh 0.08
CYP2c9-sub 0.797
CYP2d6-inh 0.185
CYP2d6-sub 0.863
CYP3a4-inh 0.117
CYP3a4-sub 0.172
Excretion
CL 11.042
T12 0.911
Toxicity
hERG 0.13
Ames 0.065
ROA 0.069
SkinSen 0.622
Carcinogencity 0.029
EI 0.876
Respiratory 0.494
NR-Aromatase 0.896
Antiviral Prediction
Antiviral Yes
Prediction 0.838156
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