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Chemoinformaics analysis of 4-Methyl-1-pentanol


Physiochemical Properties
Molecular Weight 102.177 nRot 3
Heavy Atom Molecular Weight 88.065 nRig 31
Exact Molecular Weight 102.104 nRing 0
Solubility: LogS -1.021 nHRing 0
Solubility: LogP -1.024 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 20.1571
nHD 1 BPOL 14.0449
Medicinal Chemistry Properties
QED 0.037
Synth 6.195
Natural Product Likeliness 1.039
NR-PPAR-gamma 0.826
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.448
Pgp-sub 0.407
HIA 1
CACO-2 -6.298
Distribution
MDCK 0.000273018
BBB 0.309
PPB 0.601303
VDSS -0.2
Metabolism
FU 0.0890001
CYP1A2-inh 0
CYP1A2-sub 0.006
CYP2c19-inh 0.001
CYP2c19-sub 0.047
CYP2c9-inh 0
CYP2c9-sub 0.487
CYP2d6-inh 0
CYP2d6-sub 0.042
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL 0.354
T12 0.096
Toxicity
hERG 0.02
Ames 0.091
ROA 0.128
SkinSen 0.002
Carcinogencity 0.024
EI 0.001
Respiratory 0.008
NR-Aromatase 0.911
Antiviral Prediction
Antiviral No
Prediction 0.956165
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