Chemoinformaics analysis of Acetic anhydride


Molecular Weight 102.089 nRot 0
Heavy Atom Molecular Weight 96.041 nRig 2
Exact Molecular Weight 102.032 nRing 0
Solubility: LogS 0.453 nHRing 0
Solubility: LogP -0.422 No. of Aliphatic Rings 0
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 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 13.0868
nHD 0 BPOL 9.49124
QED 0.321
Synth 2.316
Natural Product Likeliness 0.717
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.442
MDCK 0.000205316
BBB 0.972
PPB 0.195598
VDSS 0.722
FU 0.82637
CYP1A2-inh 0.139
CYP1A2-sub 0.075
CYP2c19-inh 0.026
CYP2c19-sub 0.156
CYP2c9-inh 0.003
CYP2c9-sub 0.227
CYP2d6-inh 0.015
CYP2d6-sub 0.19
CYP3a4-inh 0.013
CYP3a4-sub 0.16
CL 3.296
T12 0.876
hERG 0.002
Ames 0.023
ROA 0.032
SkinSen 0.92
Carcinogencity 0.063
EI 0.983
Respiratory 0.071
NR-Aromatase 0.003
Antiviral No
Prediction 0.972404