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

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Chemoinformaics analysis of 1-Hexatriacontanol


Physiochemical Properties
Molecular Weight 522.987 nRot 34
Heavy Atom Molecular Weight 448.395 nRig 0
Exact Molecular Weight 522.574 nRing 0
Solubility: LogS -7.976 nHRing 0
Solubility: LogP 15.011 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 111 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 1 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 1 No. of Arom Bond 0
nHA 1 APOL 110.265
nHD 1 BPOL 74.2373
Medicinal Chemistry Properties
QED 0.083
Synth 1.567
Natural Product Likeliness 0.203
NR-PPAR-gamma 0.098
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.656
Distribution
MDCK 0.000000846
BBB 0
PPB 1.02643
VDSS 5.621
Metabolism
FU 0.00530384
CYP1A2-inh 0.017
CYP1A2-sub 0.101
CYP2c19-inh 0.071
CYP2c19-sub 0.039
CYP2c9-inh 0.006
CYP2c9-sub 0.984
CYP2d6-inh 0.017
CYP2d6-sub 0.005
CYP3a4-inh 0.088
CYP3a4-sub 0.005
Excretion
CL 4.6
T12 0.004
Toxicity
hERG 0.766
Ames 0.009
ROA 0.003
SkinSen 0.988
Carcinogencity 0.01
EI 0.912
Respiratory 0.159
NR-Aromatase 0.057
Antiviral Prediction
Antiviral No
Prediction 0.593134
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