Chemoinformaics analysis of 7,12-Diacetyltrichilin-B


Molecular Weight 758.814 nRot 8
Heavy Atom Molecular Weight 708.414 nRig 37
Exact Molecular Weight 758.315 nRing 7
Solubility: LogS -4.26 nHRing 3
Solubility: LogP 2.625 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 104 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 2
No. of Carbon atom 39 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 15 No. of Arom Bond 5
nHA 15 APOL 110.5
nHD 1 BPOL 69.2563
QED 0.23
Synth 7.349
Natural Product Likeliness 2.843
NR-PPAR-gamma 0.832
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.957
HIA 0.672
CACO-2 -5.335
MDCK 0.000161715
BBB 0.324
PPB 0.505028
VDSS 1.364
FU 0.397126
CYP1A2-inh 0.002
CYP1A2-sub 0.031
CYP2c19-inh 0.005
CYP2c19-sub 0.063
CYP2c9-inh 0.06
CYP2c9-sub 0.011
CYP2d6-inh 0.277
CYP2d6-sub 0.062
CYP3a4-inh 0.429
CYP3a4-sub 0.505
CL 3.878
T12 0.011
hERG 0.027
Ames 0.031
ROA 0.994
SkinSen 0.024
Carcinogencity 0.027
EI 0.03
Respiratory 0.977
NR-Aromatase 0.02
Antiviral Yes
Prediction 0.902765