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

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Chemoinformaics analysis of Pipericide


Physiochemical Properties
Molecular Weight 341.451 nRot 9
Heavy Atom Molecular Weight 314.235 nRig 14
Exact Molecular Weight 341.199 nRing 2
Solubility: LogS -5.113 nHRing 1
Solubility: LogP 4.734 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 56.5794
nHD 1 BPOL 31.9966
Medicinal Chemistry Properties
QED 0.405
Synth 2.67
Natural Product Likeliness 0.752
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.032
HIA 0.002
CACO-2 -4.881
Distribution
MDCK 0.0000191
BBB 0.238
PPB 0.993219
VDSS 3.118
Metabolism
FU 0.014127
CYP1A2-inh 0.967
CYP1A2-sub 0.537
CYP2c19-inh 0.919
CYP2c19-sub 0.741
CYP2c9-inh 0.717
CYP2c9-sub 0.955
CYP2d6-inh 0.811
CYP2d6-sub 0.914
CYP3a4-inh 0.913
CYP3a4-sub 0.244
Excretion
CL 9.87
T12 0.326
Toxicity
hERG 0.705
Ames 0.123
ROA 0.08
SkinSen 0.978
Carcinogencity 0.732
EI 0.082
Respiratory 0.967
NR-Aromatase 0.299
Antiviral Prediction
Antiviral Yes
Prediction 0.730475
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