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Chemoinformaics analysis of Octyl cyanide


Physiochemical Properties
Molecular Weight 139.242 nRot 6
Heavy Atom Molecular Weight 122.106 nRig 1
Exact Molecular Weight 139.136 nRing 0
Solubility: LogS -3.84 nHRing 0
Solubility: LogP 3.307 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 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 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 27.4655
nHD 0 BPOL 17.6245
Medicinal Chemistry Properties
QED 0.518
Synth 1.888
Natural Product Likeliness -0.022
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.418
Distribution
MDCK 0.000026
BBB 0.996
PPB 0.872069
VDSS 1.109
Metabolism
FU 0.18851
CYP1A2-inh 0.96
CYP1A2-sub 0.562
CYP2c19-inh 0.413
CYP2c19-sub 0.123
CYP2c9-inh 0.315
CYP2c9-sub 0.887
CYP2d6-inh 0.027
CYP2d6-sub 0.082
CYP3a4-inh 0.092
CYP3a4-sub 0.101
Excretion
CL 6.258
T12 0.669
Toxicity
hERG 0.013
Ames 0.01
ROA 0.656
SkinSen 0.786
Carcinogencity 0.677
EI 0.98
Respiratory 0.976
NR-Aromatase 0.019
Antiviral Prediction
Antiviral No
Prediction 0.945793
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