Chemoinformaics analysis of ALPHA-METHYLENE-GAMMA-BUTYROLACTONE


Molecular Weight 98.101 nRot 0
Heavy Atom Molecular Weight 92.053 nRig 7
Exact Molecular Weight 98.0368 nRing 1
Solubility: LogS -1.066 nHRing 1
Solubility: LogP 0.382 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 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 13.9548
nHD 0 BPOL 8.62324
QED 0.325
Synth 3.413
Natural Product Likeliness 1.291
NR-PPAR-gamma 0.122
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.289
MDCK 0.0000543
BBB 0.456
PPB 0.247841
VDSS 0.834
FU 0.733645
CYP1A2-inh 0.917
CYP1A2-sub 0.361
CYP2c19-inh 0.336
CYP2c19-sub 0.334
CYP2c9-inh 0.087
CYP2c9-sub 0.198
CYP2d6-inh 0.025
CYP2d6-sub 0.401
CYP3a4-inh 0.013
CYP3a4-sub 0.212
CL 9.198
T12 0.783
hERG 0.016
Ames 0.25
ROA 0.053
SkinSen 0.866
Carcinogencity 0.477
EI 0.991
Respiratory 0.202
NR-Aromatase 0.117
Antiviral No
Prediction 0.957361