Chemoinformaics analysis of 11,13-Dimethyl-12-tetradecen-1-ol Acetate


Molecular Weight 282.468 nRot 12
Heavy Atom Molecular Weight 248.196 nRig 2
Exact Molecular Weight 282.256 nRing 0
Solubility: LogS -6.501 nHRing 0
Solubility: LogP 7.117 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 54.335
nHD 0 BPOL 36.713
QED 0.262
Synth 2.772
Natural Product Likeliness 1.362
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.109
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.631
MDCK 0.0000157
BBB 0.381
PPB 0.987546
VDSS 3.259
FU 0.0256837
CYP1A2-inh 0.85
CYP1A2-sub 0.197
CYP2c19-inh 0.556
CYP2c19-sub 0.254
CYP2c9-inh 0.403
CYP2c9-sub 0.724
CYP2d6-inh 0.108
CYP2d6-sub 0.052
CYP3a4-inh 0.494
CYP3a4-sub 0.182
CL 3.243
T12 0.105
hERG 0.019
Ames 0.008
ROA 0.013
SkinSen 0.937
Carcinogencity 0.049
EI 0.974
Respiratory 0.316
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.66254