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

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Chemoinformaics analysis of 4-Nonanol


Physiochemical Properties
Molecular Weight 144.258 nRot 6
Heavy Atom Molecular Weight 124.098 nRig 0
Exact Molecular Weight 144.151 nRing 0
Solubility: LogS -2.497 nHRing 0
Solubility: LogP 3.38 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 29.1679
nHD 1 BPOL 20.0641
Medicinal Chemistry Properties
QED 0.568
Synth 2.328
Natural Product Likeliness 1.498
NR-PPAR-gamma 0.18
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.934
HIA 0.004
CACO-2 -4.264
Distribution
MDCK 0.0000281
BBB 0.948
PPB 0.82949
VDSS 1.217
Metabolism
FU 0.207901
CYP1A2-inh 0.679
CYP1A2-sub 0.889
CYP2c19-inh 0.177
CYP2c19-sub 0.749
CYP2c9-inh 0.113
CYP2c9-sub 0.824
CYP2d6-inh 0.011
CYP2d6-sub 0.257
CYP3a4-inh 0.02
CYP3a4-sub 0.122
Excretion
CL 12.011
T12 0.613
Toxicity
hERG 0.047
Ames 0.007
ROA 0.025
SkinSen 0.661
Carcinogencity 0.059
EI 0.991
Respiratory 0.15
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.93715
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