Chemoinformaics analysis of 12A-DEHYDRO-6-HYDROXYSUMATROL


Molecular Weight 424.405 nRot 3
Heavy Atom Molecular Weight 404.245 nRig 27
Exact Molecular Weight 424.116 nRing 5
Solubility: LogS -4.823 nHRing 3
Solubility: LogP 3.038 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 58.1619
nHD 2 BPOL 29.6121
QED 0.616
Synth 4.061
Natural Product Likeliness 2.29
NR-PPAR-gamma 0.71
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.339
Pgp-sub 0.532
HIA 0.08
CACO-2 -5.354
MDCK 0.0000192
BBB 0.011
PPB 0.833455
VDSS 0.867
FU 0.116353
CYP1A2-inh 0.092
CYP1A2-sub 0.968
CYP2c19-inh 0.14
CYP2c19-sub 0.582
CYP2c9-inh 0.581
CYP2c9-sub 0.816
CYP2d6-inh 0.006
CYP2d6-sub 0.659
CYP3a4-inh 0.163
CYP3a4-sub 0.51
CL 4.257
T12 0.345
hERG 0.002
Ames 0.618
ROA 0.786
SkinSen 0.147
Carcinogencity 0.373
EI 0.048
Respiratory 0.935
NR-Aromatase 0.844
Antiviral Yes
Prediction 0.739583