Chemoinformaics analysis of 3,7,11,15-Tetramethylhexadec-2-En-1-Ol


Molecular Weight 296.539 nRot 13
Heavy Atom Molecular Weight 256.219 nRig 1
Exact Molecular Weight 296.308 nRing 0
Solubility: LogS -6.641 nHRing 0
Solubility: LogP 7.764 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 60.8737
nHD 1 BPOL 40.1283
QED 0.392
Synth 3.291
Natural Product Likeliness 1.532
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.034
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.338
MDCK 0.0000107
BBB 0.227
PPB 0.976409
VDSS 3.722
FU 0.0240023
CYP1A2-inh 0.401
CYP1A2-sub 0.18
CYP2c19-inh 0.314
CYP2c19-sub 0.11
CYP2c9-inh 0.464
CYP2c9-sub 0.951
CYP2d6-inh 0.053
CYP2d6-sub 0.038
CYP3a4-inh 0.164
CYP3a4-sub 0.119
CL 8.161
T12 0.073
hERG 0.013
Ames 0.002
ROA 0.008
SkinSen 0.96
Carcinogencity 0.106
EI 0.951
Respiratory 0.059
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.509146