Chemoinformaics analysis of (Z)-14-tricosenyl formate


Molecular Weight 366.63 nRot 22
Heavy Atom Molecular Weight 320.262 nRig 2
Exact Molecular Weight 366.35 nRing 0
Solubility: LogS -3.618 nHRing 0
Solubility: LogP 9.06 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 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 72.3565
nHD 0 BPOL 48.7515
QED 0.11
Synth 2.331
Natural Product Likeliness 0.685
NR-PPAR-gamma 0.084
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.047
CACO-2 -5.109
MDCK 0.0000219
BBB 0.031
PPB 0.985154
VDSS 4.56
FU 0.0103712
CYP1A2-inh 0.113
CYP1A2-sub 0.162
CYP2c19-inh 0.257
CYP2c19-sub 0.053
CYP2c9-inh 0.072
CYP2c9-sub 0.945
CYP2d6-inh 0.443
CYP2d6-sub 0.132
CYP3a4-inh 0.263
CYP3a4-sub 0.038
CL 3.331
T12 0.262
hERG 0.49
Ames 0.015
ROA 0.017
SkinSen 0.975
Carcinogencity 0.055
EI 0.932
Respiratory 0.9
NR-Aromatase 0.167
Antiviral No
Prediction 0.567154