Chemoinformaics analysis of 2,3-DEHYDROKIEVITOL


Molecular Weight 370.357 nRot 4
Heavy Atom Molecular Weight 352.213 nRig 19
Exact Molecular Weight 370.105 nRing 3
Solubility: LogS -3.483 nHRing 1
Solubility: LogP 2.916 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 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 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 51.0163
nHD 5 BPOL 20.6617
QED 0.446
Synth 3.036
Natural Product Likeliness 2.198
NR-PPAR-gamma 0.93
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.012
HIA 0.021
CACO-2 -5.05
MDCK 0.00000475
BBB 0.007
PPB 0.9464
VDSS 0.586
FU 0.0537496
CYP1A2-inh 0.906
CYP1A2-sub 0.103
CYP2c19-inh 0.137
CYP2c19-sub 0.044
CYP2c9-inh 0.747
CYP2c9-sub 0.558
CYP2d6-inh 0.682
CYP2d6-sub 0.209
CYP3a4-inh 0.291
CYP3a4-sub 0.065
CL 9.231
T12 0.94
hERG 0.017
Ames 0.539
ROA 0.606
SkinSen 0.888
Carcinogencity 0.343
EI 0.896
Respiratory 0.144
NR-Aromatase 0.834
Antiviral Yes
Prediction 0.982702