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Chemoinformaics analysis of 2-Propylheptanol


Physiochemical Properties
Molecular Weight 158.285 nRot 7
Heavy Atom Molecular Weight 136.109 nRig 0
Exact Molecular Weight 158.167 nRing 0
Solubility: LogS -3.276 nHRing 0
Solubility: LogP 3.826 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 32.1714
nHD 1 BPOL 22.0706
Medicinal Chemistry Properties
QED 0.565
Synth 2.512
Natural Product Likeliness 1.611
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.18
Distribution
MDCK 0.0000193
BBB 0.906
PPB 0.928321
VDSS 1.21
Metabolism
FU 0.0656835
CYP1A2-inh 0.85
CYP1A2-sub 0.731
CYP2c19-inh 0.199
CYP2c19-sub 0.547
CYP2c9-inh 0.205
CYP2c9-sub 0.458
CYP2d6-inh 0.094
CYP2d6-sub 0.31
CYP3a4-inh 0.068
CYP3a4-sub 0.131
Excretion
CL 8.328
T12 0.538
Toxicity
hERG 0.062
Ames 0.006
ROA 0.028
SkinSen 0.798
Carcinogencity 0.052
EI 0.987
Respiratory 0.249
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.854933
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