Chemoinformaics analysis of 2-METHYLTETRADEC-1-ENE


Molecular Weight 210.405 nRot 11
Heavy Atom Molecular Weight 180.165 nRig 20
Exact Molecular Weight 210.235 nRing 0
Solubility: LogS -6.519 nHRing 0
Solubility: LogP 7.464 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 45.0538
nHD 0 BPOL 30.0962
QED 0.436
Synth 4.501
Natural Product Likeliness 2.718
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.543
Pgp-sub 0
HIA 0.004
CACO-2 -4.795
MDCK 0.00000709
BBB 0.739
PPB 0.978538
VDSS 2.349
FU 0.0161497
CYP1A2-inh 0.043
CYP1A2-sub 0.53
CYP2c19-inh 0.086
CYP2c19-sub 0.964
CYP2c9-inh 0.085
CYP2c9-sub 0.74
CYP2d6-inh 0.008
CYP2d6-sub 0.471
CYP3a4-inh 0.217
CYP3a4-sub 0.77
CL 9.298
T12 0.01
hERG 0.062
Ames 0.033
ROA 0.38
SkinSen 0.032
Carcinogencity 0.024
EI 0.008
Respiratory 0.599
NR-Aromatase 0.068
Antiviral Yes
Prediction 0.775177