Chemoinformaics analysis of .alpha.-Kessyl alcohol


Molecular Weight 238.371 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 238.193 nRing 4
Solubility: LogS -3.328 nHRing 2
Solubility: LogP 3.33 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 43.9906
nHD 1 BPOL 27.8194
QED 0.703
Synth 5.255
Natural Product Likeliness 3.559
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.611
MDCK 0.0000223
BBB 0.871
PPB 0.894994
VDSS 1.536
FU 0.119383
CYP1A2-inh 0.039
CYP1A2-sub 0.543
CYP2c19-inh 0.024
CYP2c19-sub 0.934
CYP2c9-inh 0.128
CYP2c9-sub 0.367
CYP2d6-inh 0.002
CYP2d6-sub 0.593
CYP3a4-inh 0.06
CYP3a4-sub 0.478
CL 14.333
T12 0.202
hERG 0.019
Ames 0.016
ROA 0.095
SkinSen 0.043
Carcinogencity 0.147
EI 0.063
Respiratory 0.877
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.86888