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

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Chemoinformaics analysis of 1-Pentatriacontene


Physiochemical Properties
Molecular Weight 490.945 nRot 32
Heavy Atom Molecular Weight 420.385 nRig 1
Exact Molecular Weight 490.548 nRing 0
Solubility: LogS -8.314 nHRing 0
Solubility: LogP 15.549 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 105 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 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 105.126
nHD 0 BPOL 70.2245
Medicinal Chemistry Properties
QED 0.065
Synth 1.753
Natural Product Likeliness 0.29
NR-PPAR-gamma 0.043
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -5.533
Distribution
MDCK 0.00000156
BBB 0.001
PPB 1.05239
VDSS 6.007
Metabolism
FU 0.00356025
CYP1A2-inh 0.018
CYP1A2-sub 0.104
CYP2c19-inh 0.08
CYP2c19-sub 0.045
CYP2c9-inh 0.007
CYP2c9-sub 0.983
CYP2d6-inh 0.016
CYP2d6-sub 0.024
CYP3a4-inh 0.128
CYP3a4-sub 0.008
Excretion
CL 4.046
T12 0.002
Toxicity
hERG 0.395
Ames 0.015
ROA 0.007
SkinSen 0.99
Carcinogencity 0.013
EI 0.928
Respiratory 0.088
NR-Aromatase 0.029
Antiviral Prediction
Antiviral No
Prediction 0.575843
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A database of all the medicinal plants having PAN India presence.
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