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

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Chemoinformaics analysis of 1-Pentatriacontanol


Physiochemical Properties
Molecular Weight 508.96 nRot 33
Heavy Atom Molecular Weight 436.384 nRig 0
Exact Molecular Weight 508.558 nRing 0
Solubility: LogS -7.914 nHRing 0
Solubility: LogP 14.62 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 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 1 No. of Arom Bond 0
nHA 1 APOL 107.261
nHD 1 BPOL 72.2309
Medicinal Chemistry Properties
QED 0.087
Synth 1.555
Natural Product Likeliness 0.208
NR-PPAR-gamma 0.11
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.616
Distribution
MDCK 0.000000994
BBB 0.001
PPB 1.02037
VDSS 5.484
Metabolism
FU 0.00569927
CYP1A2-inh 0.019
CYP1A2-sub 0.104
CYP2c19-inh 0.075
CYP2c19-sub 0.04
CYP2c9-inh 0.007
CYP2c9-sub 0.983
CYP2d6-inh 0.021
CYP2d6-sub 0.006
CYP3a4-inh 0.094
CYP3a4-sub 0.005
Excretion
CL 4.632
T12 0.004
Toxicity
hERG 0.746
Ames 0.009
ROA 0.004
SkinSen 0.987
Carcinogencity 0.011
EI 0.912
Respiratory 0.176
NR-Aromatase 0.064
Antiviral Prediction
Antiviral No
Prediction 0.575843
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