Chemoinformaics analysis of BUTANOIC ACID, 2-METHYL-, 4-METHOXY-2-(3-METHYLOXIRANYL)PHENYL ESTER


Molecular Weight 264.321 nRot 5
Heavy Atom Molecular Weight 244.161 nRig 10
Exact Molecular Weight 264.136 nRing 2
Solubility: LogS -4.114 nHRing 1
Solubility: LogP 3.477 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 41.5939
nHD 0 BPOL 26.1401
QED 0.466
Synth 3.233
Natural Product Likeliness 0.859
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.671
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.659
MDCK 0.0000227
BBB 0.968
PPB 0.790972
VDSS 0.767
FU 0.168058
CYP1A2-inh 0.615
CYP1A2-sub 0.876
CYP2c19-inh 0.819
CYP2c19-sub 0.899
CYP2c9-inh 0.425
CYP2c9-sub 0.711
CYP2d6-inh 0.056
CYP2d6-sub 0.871
CYP3a4-inh 0.52
CYP3a4-sub 0.578
CL 9.882
T12 0.215
hERG 0.01
Ames 0.422
ROA 0.138
SkinSen 0.603
Carcinogencity 0.455
EI 0.43
Respiratory 0.756
NR-Aromatase 0.082
Antiviral Yes
Prediction 0.826529