Chemoinformaics analysis of 2,6,6-TRIMETHYL-2-VINYLTETRAHYDROPYRAN


Molecular Weight 154.253 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 154.136 nRing 1
Solubility: LogS -2.283 nHRing 1
Solubility: LogP 2.735 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 0 BPOL 19.7937
QED 0.528
Synth 3.783
Natural Product Likeliness 2.574
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.319
MDCK 0.0000197
BBB 0.395
PPB 0.850618
VDSS 1.355
FU 0.214548
CYP1A2-inh 0.086
CYP1A2-sub 0.817
CYP2c19-inh 0.249
CYP2c19-sub 0.928
CYP2c9-inh 0.076
CYP2c9-sub 0.653
CYP2d6-inh 0.021
CYP2d6-sub 0.772
CYP3a4-inh 0.452
CYP3a4-sub 0.396
CL 6.932
T12 0.555
hERG 0.013
Ames 0.01
ROA 0.032
SkinSen 0.219
Carcinogencity 0.342
EI 0.976
Respiratory 0.14
NR-Aromatase 0.034
Antiviral No
Prediction 0.926017