Chemoinformaics analysis of 23,24-DIHYDROCUCURBITACIN D


Molecular Weight 518.691 nRot 5
Heavy Atom Molecular Weight 472.323 nRig 23
Exact Molecular Weight 518.324 nRing 4
Solubility: LogS -3.883 nHRing 0
Solubility: LogP 2.117 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 86.3865
nHD 4 BPOL 48.7515
QED 0.411
Synth 5.369
Natural Product Likeliness 2.937
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.561
Pgp-sub 0.045
HIA 0.264
CACO-2 -5.114
MDCK 0.0000131
BBB 0.962
PPB 0.65371
VDSS 0.587
FU 0.223632
CYP1A2-inh 0.001
CYP1A2-sub 0.288
CYP2c19-inh 0.013
CYP2c19-sub 0.889
CYP2c9-inh 0.028
CYP2c9-sub 0.494
CYP2d6-inh 0.004
CYP2d6-sub 0.136
CYP3a4-inh 0.589
CYP3a4-sub 0.219
CL 5.228
T12 0.356
hERG 0.001
Ames 0.042
ROA 0.963
SkinSen 0.01
Carcinogencity 0.31
EI 0.013
Respiratory 0.934
NR-Aromatase 0.87
Antiviral Yes
Prediction 0.680843