Chemoinformaics analysis of 23,24-DIHYDROISOCUCURBITACIN B


Molecular Weight 560.728 nRot 6
Heavy Atom Molecular Weight 512.344 nRig 24
Exact Molecular Weight 560.335 nRing 4
Solubility: LogS -4.262 nHRing 0
Solubility: LogP 2.8 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 88 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 91.8621
nHD 3 BPOL 53.3619
QED 0.33
Synth 5.392
Natural Product Likeliness 2.892
NR-PPAR-gamma 0.116
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.923
Pgp-sub 0.035
HIA 0.58
CACO-2 -5.208
MDCK 0.0000173
BBB 0.97
PPB 0.716704
VDSS 0.572
FU 0.212952
CYP1A2-inh 0.001
CYP1A2-sub 0.205
CYP2c19-inh 0.019
CYP2c19-sub 0.902
CYP2c9-inh 0.036
CYP2c9-sub 0.325
CYP2d6-inh 0.007
CYP2d6-sub 0.121
CYP3a4-inh 0.694
CYP3a4-sub 0.409
CL 5.497
T12 0.292
hERG 0
Ames 0.041
ROA 0.946
SkinSen 0.009
Carcinogencity 0.602
EI 0.01
Respiratory 0.95
NR-Aromatase 0.859
Antiviral Yes
Prediction 0.718008