Chemoinformaics analysis of METHYL 8-(2-OCTYLCYCLOPROPEN-1-YL)OCTANOATE


Molecular Weight 308.506 nRot 15
Heavy Atom Molecular Weight 272.218 nRig 1
Exact Molecular Weight 308.272 nRing 1
Solubility: LogS -0.486 nHRing 0
Solubility: LogP 1.19 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 59.0085
nHD 0 BPOL 38.7195
QED 0.519
Synth 3.642
Natural Product Likeliness 1.762
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.197
MDCK 0.0000283
BBB 0.995
PPB 0.451805
VDSS 1.186
FU 0.621643
CYP1A2-inh 0.045
CYP1A2-sub 0.625
CYP2c19-inh 0.053
CYP2c19-sub 0.853
CYP2c9-inh 0.019
CYP2c9-sub 0.407
CYP2d6-inh 0.011
CYP2d6-sub 0.163
CYP3a4-inh 0.103
CYP3a4-sub 0.35
CL 7.993
T12 0.701
hERG 0.014
Ames 0.014
ROA 0.106
SkinSen 0.193
Carcinogencity 0.063
EI 0.992
Respiratory 0.057
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.589173