Chemoinformaics analysis of 1-Acetyljativatriol


Molecular Weight 362.51 nRot 2
Heavy Atom Molecular Weight 328.238 nRig 20
Exact Molecular Weight 362.246 nRing 4
Solubility: LogS -3.94 nHRing 0
Solubility: LogP 2.571 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 62.619
nHD 2 BPOL 36.713
QED 0.583
Synth 6.145
Natural Product Likeliness 3.259
NR-PPAR-gamma 0.56
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.029
Pgp-sub 0.003
HIA 0.01
CACO-2 -4.841
MDCK 0.0000211
BBB 0.869
PPB 0.727561
VDSS 1.203
FU 0.398125
CYP1A2-inh 0.008
CYP1A2-sub 0.149
CYP2c19-inh 0.013
CYP2c19-sub 0.779
CYP2c9-inh 0.062
CYP2c9-sub 0.154
CYP2d6-inh 0.015
CYP2d6-sub 0.241
CYP3a4-inh 0.657
CYP3a4-sub 0.233
CL 2.276
T12 0.165
hERG 0.011
Ames 0.023
ROA 0.092
SkinSen 0.01
Carcinogencity 0.034
EI 0.146
Respiratory 0.919
NR-Aromatase 0.885
Antiviral No
Prediction 0.537308