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

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Chemoinformaics analysis of gutta percha


Physiochemical Properties
Molecular Weight 274.492 nRot 9
Heavy Atom Molecular Weight 240.22 nRig 4
Exact Molecular Weight 274.266 nRing 0
Solubility: LogS -6.664 nHRing 0
Solubility: LogP 7.283 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 56.071
nHD 0 BPOL 34.109
Medicinal Chemistry Properties
QED 0.391
Synth 2.94
Natural Product Likeliness 1.645
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.16
Pgp-sub 0.007
HIA 0.057
CACO-2 -4.695
Distribution
MDCK 0.0000149
BBB 0.347
PPB 0.969338
VDSS 3.317
Metabolism
FU 0.0197562
CYP1A2-inh 0.767
CYP1A2-sub 0.196
CYP2c19-inh 0.348
CYP2c19-sub 0.135
CYP2c9-inh 0.537
CYP2c9-sub 0.941
CYP2d6-inh 0.628
CYP2d6-sub 0.169
CYP3a4-inh 0.381
CYP3a4-sub 0.137
Excretion
CL 5.854
T12 0.157
Toxicity
hERG 0.006
Ames 0
ROA 0
SkinSen 0.959
Carcinogencity 0.012
EI 0.922
Respiratory 0.006
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.54801
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