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

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Chemoinformaics analysis of Pedicellatin


Physiochemical Properties
Molecular Weight 206.197 nRot 1
Heavy Atom Molecular Weight 196.117 nRig 14
Exact Molecular Weight 206.058 nRing 2
Solubility: LogS -1.567 nHRing 1
Solubility: LogP 0.997 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 28.2459
nHD 2 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.556
Synth 2.869
Natural Product Likeliness 1.801
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.018
HIA 0.01
CACO-2 -4.634
Distribution
MDCK 0.0000186
BBB 0.145
PPB 0.401646
VDSS 0.47
Metabolism
FU 0.639946
CYP1A2-inh 0.032
CYP1A2-sub 0.103
CYP2c19-inh 0.179
CYP2c19-sub 0.113
CYP2c9-inh 0.132
CYP2c9-sub 0.928
CYP2d6-inh 0.006
CYP2d6-sub 0.254
CYP3a4-inh 0.071
CYP3a4-sub 0.261
Excretion
CL 13.667
T12 0.91
Toxicity
hERG 0.055
Ames 0.332
ROA 0.417
SkinSen 0.844
Carcinogencity 0.599
EI 0.98
Respiratory 0.878
NR-Aromatase 0.014
Antiviral Prediction
Antiviral No
Prediction 0.679407
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