Chemoinformaics analysis of 2-(7-HEPTADECYNYLOXY)TETRAHYDRO-2H-PYRAN


Molecular Weight 336.56 nRot 14
Heavy Atom Molecular Weight 296.24 nRig 7
Exact Molecular Weight 336.303 nRing 1
Solubility: LogS -6.579 nHRing 1
Solubility: LogP 7.298 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 65.0157
nHD 0 BPOL 43.6003
QED 0.262
Synth 2.924
Natural Product Likeliness 0.556
NR-PPAR-gamma 0.025
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0
HIA 0.002
CACO-2 -4.831
MDCK 0.0000118
BBB 0.094
PPB 0.975076
VDSS 1.315
FU 0.00668644
CYP1A2-inh 0.185
CYP1A2-sub 0.202
CYP2c19-inh 0.448
CYP2c19-sub 0.094
CYP2c9-inh 0.139
CYP2c9-sub 0.903
CYP2d6-inh 0.144
CYP2d6-sub 0.04
CYP3a4-inh 0.282
CYP3a4-sub 0.046
CL 9.699
T12 0.054
hERG 0.598
Ames 0.005
ROA 0.018
SkinSen 0.973
Carcinogencity 0.072
EI 0.975
Respiratory 0.477
NR-Aromatase 0.386
Antiviral Yes
Prediction 0.592909