Chemoinformaics analysis of 11(13)-Dehydroivaxillin


Molecular Weight 264.321 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 20
Exact Molecular Weight 264.136 nRing 4
Solubility: LogS -2.322 nHRing 3
Solubility: LogP 1.375 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 3
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 41.5939
nHD 0 BPOL 26.1401
QED 0.381
Synth 5.073
Natural Product Likeliness 3.465
NR-PPAR-gamma 0.956
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.028
Pgp-sub 0
HIA 0.006
CACO-2 -4.832
MDCK 0.0000226
BBB 0.159
PPB 0.654767
VDSS 1.667
FU 0.192584
CYP1A2-inh 0.024
CYP1A2-sub 0.419
CYP2c19-inh 0.037
CYP2c19-sub 0.854
CYP2c9-inh 0.06
CYP2c9-sub 0.082
CYP2d6-inh 0.009
CYP2d6-sub 0.6
CYP3a4-inh 0.126
CYP3a4-sub 0.451
CL 19.624
T12 0.198
hERG 0.022
Ames 0.168
ROA 0.384
SkinSen 0.77
Carcinogencity 0.709
EI 0.133
Respiratory 0.908
NR-Aromatase 0.408
Antiviral Yes
Prediction 0.714309