Chemoinformaics analysis of 11beta,13-Dihydrourospermal A


Molecular Weight 431.573 nRot 4
Heavy Atom Molecular Weight 394.277 nRig 1
Exact Molecular Weight 431.267 nRing 6
Solubility: LogS -4.728 nHRing 1
Solubility: LogP 4.584 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 4
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 71.5313
nHD 1 BPOL 44.9047
QED 0.415
Synth 2.292
Natural Product Likeliness 0.753
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.852
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.402
MDCK 0.0000115
BBB 0.898
PPB 0.968052
VDSS 2.067
FU 0.0060635
CYP1A2-inh 0.967
CYP1A2-sub 0.538
CYP2c19-inh 0.886
CYP2c19-sub 0.698
CYP2c9-inh 0.692
CYP2c9-sub 0.949
CYP2d6-inh 0.323
CYP2d6-sub 0.136
CYP3a4-inh 0.447
CYP3a4-sub 0.125
CL 7.96
T12 0.382
hERG 0.055
Ames 0.007
ROA 0.042
SkinSen 0.927
Carcinogencity 0.117
EI 0.97
Respiratory 0.359
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.827234