Chemoinformaics analysis of Dihydropyrocurzerenone


Molecular Weight 214.308 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 15
Exact Molecular Weight 214.136 nRing 3
Solubility: LogS -6.296 nHRing 1
Solubility: LogP 5.461 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 1 APOL 37.8543
nHD 0 BPOL 19.7937
QED 0.641
Synth 3.132
Natural Product Likeliness 0.707
NR-PPAR-gamma 0.454
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.064
Pgp-sub 0.742
HIA 0.003
CACO-2 -4.795
MDCK 0.0000226
BBB 0.55
PPB 0.982045
VDSS 3.43
FU 0.0204439
CYP1A2-inh 0.916
CYP1A2-sub 0.921
CYP2c19-inh 0.721
CYP2c19-sub 0.357
CYP2c9-inh 0.53
CYP2c9-sub 0.856
CYP2d6-inh 0.458
CYP2d6-sub 0.925
CYP3a4-inh 0.315
CYP3a4-sub 0.214
CL 10.251
T12 0.17
hERG 0.028
Ames 0.076
ROA 0.339
SkinSen 0.694
Carcinogencity 0.621
EI 0.766
Respiratory 0.775
NR-Aromatase 0.23
Antiviral Yes
Prediction 0.600738