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

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Chemoinformaics analysis of Heptacosan-14-ol


Physiochemical Properties
Molecular Weight 396.744 nRot 24
Heavy Atom Molecular Weight 340.296 nRig 8
Exact Molecular Weight 396.433 nRing 0
Solubility: LogS -2.385 nHRing 0
Solubility: LogP 2.245 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 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 83.2324
nHD 1 BPOL 56.1796
Medicinal Chemistry Properties
QED 0.527
Synth 3.474
Natural Product Likeliness 1.73
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.417
Distribution
MDCK 0.000037
BBB 0.984
PPB 0.25093
VDSS 0.873
Metabolism
FU 0.682497
CYP1A2-inh 0.174
CYP1A2-sub 0.771
CYP2c19-inh 0.136
CYP2c19-sub 0.871
CYP2c9-inh 0.017
CYP2c9-sub 0.758
CYP2d6-inh 0.005
CYP2d6-sub 0.72
CYP3a4-inh 0.081
CYP3a4-sub 0.262
Excretion
CL 11.576
T12 0.83
Toxicity
hERG 0.009
Ames 0.015
ROA 0.046
SkinSen 0.161
Carcinogencity 0.797
EI 0.372
Respiratory 0.078
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.747931
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