Chemoinformaics analysis of 3,4,4-Trimethylheptadec-2-EN-2-OL


Molecular Weight 410.683 nRot 23
Heavy Atom Molecular Weight 360.283 nRig 6
Exact Molecular Weight 410.376 nRing 0
Solubility: LogS -1.707 nHRing 0
Solubility: LogP 2.253 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 79.1656
nHD 0 BPOL 53.6324
QED 0.688
Synth 2.975
Natural Product Likeliness -0.599
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.308
MDCK 0.0000337
BBB 0.941
PPB 0.551976
VDSS 1.291
FU 0.343799
CYP1A2-inh 0.634
CYP1A2-sub 0.869
CYP2c19-inh 0.201
CYP2c19-sub 0.91
CYP2c9-inh 0.058
CYP2c9-sub 0.711
CYP2d6-inh 0.006
CYP2d6-sub 0.689
CYP3a4-inh 0.068
CYP3a4-sub 0.491
CL 6.606
T12 0.487
hERG 0.016
Ames 0.109
ROA 0.711
SkinSen 0.709
Carcinogencity 0.486
EI 0.862
Respiratory 0.947
NR-Aromatase 0.062
Antiviral No
Prediction 0.562727