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

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Chemoinformaics analysis of Hexatriacontane


Physiochemical Properties
Molecular Weight 506.988 nRot 33
Heavy Atom Molecular Weight 432.396 nRig 48
Exact Molecular Weight 506.579 nRing 0
Solubility: LogS -4.226 nHRing 0
Solubility: LogP 4.01 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 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 109.463
nHD 0 BPOL 74.2373
Medicinal Chemistry Properties
QED 0.181
Synth 7.24
Natural Product Likeliness 1.668
NR-PPAR-gamma 0.089
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.976
HIA 0.938
CACO-2 -5.373
Distribution
MDCK 0.000014
BBB 0.321
PPB 0.876033
VDSS 2.051
Metabolism
FU 0.142401
CYP1A2-inh 0.002
CYP1A2-sub 0.965
CYP2c19-inh 0.04
CYP2c19-sub 0.963
CYP2c9-inh 0.048
CYP2c9-sub 0.279
CYP2d6-inh 0.955
CYP2d6-sub 0.886
CYP3a4-inh 0.928
CYP3a4-sub 0.938
Excretion
CL 2.294
T12 0.001
Toxicity
hERG 0.934
Ames 0.043
ROA 0.997
SkinSen 0.005
Carcinogencity 0.801
EI 0.005
Respiratory 0.968
NR-Aromatase 0.359
Antiviral Prediction
Antiviral No
Prediction 0.575843
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