Chemoinformaics analysis of 6-acetyl-2,2-dimethyl-2H-1-benzopyran


Molecular Weight 202.253 nRot 1
Heavy Atom Molecular Weight 188.141 nRig 12
Exact Molecular Weight 202.099 nRing 2
Solubility: LogS -3.561 nHRing 1
Solubility: LogP 3.11 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 32.6491
nHD 0 BPOL 16.6489
QED 0.654
Synth 2.444
Natural Product Likeliness 1.626
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.973
Pgp-sub 0
HIA 0.006
CACO-2 -4.542
MDCK 0.0000234
BBB 0.216
PPB 0.9332
VDSS 1.017
FU 0.0527313
CYP1A2-inh 0.982
CYP1A2-sub 0.823
CYP2c19-inh 0.886
CYP2c19-sub 0.465
CYP2c9-inh 0.567
CYP2c9-sub 0.858
CYP2d6-inh 0.86
CYP2d6-sub 0.629
CYP3a4-inh 0.282
CYP3a4-sub 0.394
CL 4.954
T12 0.553
hERG 0.042
Ames 0.014
ROA 0.082
SkinSen 0.533
Carcinogencity 0.859
EI 0.823
Respiratory 0.827
NR-Aromatase 0.034
Antiviral No
Prediction 0.607191