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

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Chemoinformaics analysis of Pongapinnol C


Physiochemical Properties
Molecular Weight 308.289 nRot 2
Heavy Atom Molecular Weight 296.193 nRig 22
Exact Molecular Weight 308.068 nRing 4
Solubility: LogS -4.062 nHRing 2
Solubility: LogP 3.665 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 19
No. of Oxygen atom 5 No. of Arom Bond 21
nHA 5 APOL 42.0715
nHD 1 BPOL 18.1145
Medicinal Chemistry Properties
QED 0.607
Synth 2.471
Natural Product Likeliness 1.114
NR-PPAR-gamma 0.778
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.609
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.761
Distribution
MDCK 0.0000228
BBB 0.013
PPB 0.921207
VDSS 0.473
Metabolism
FU 0.0778865
CYP1A2-inh 0.972
CYP1A2-sub 0.665
CYP2c19-inh 0.935
CYP2c19-sub 0.065
CYP2c9-inh 0.743
CYP2c9-sub 0.9
CYP2d6-inh 0.778
CYP2d6-sub 0.791
CYP3a4-inh 0.837
CYP3a4-sub 0.147
Excretion
CL 5.56
T12 0.628
Toxicity
hERG 0.019
Ames 0.342
ROA 0.32
SkinSen 0.149
Carcinogencity 0.726
EI 0.636
Respiratory 0.658
NR-Aromatase 0.907
Antiviral Prediction
Antiviral Yes
Prediction 0.723543
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