Chemoinformaics analysis of Dihydrojavanicin Z


Molecular Weight 292.287 nRot 3
Heavy Atom Molecular Weight 276.159 nRig 12
Exact Molecular Weight 292.095 nRing 2
Solubility: LogS -2.355 nHRing 0
Solubility: LogP 2.069 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 40.5307
nHD 2 BPOL 20.3913
QED 0.645
Synth 2.751
Natural Product Likeliness 1.42
NR-PPAR-gamma 0.774
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.015
Pgp-sub 0.955
HIA 0.055
CACO-2 -5.055
MDCK 0.00000586
BBB 0.006
PPB 0.96953
VDSS 0.469
FU 0.0825925
CYP1A2-inh 0.494
CYP1A2-sub 0.962
CYP2c19-inh 0.024
CYP2c19-sub 0.128
CYP2c9-inh 0.231
CYP2c9-sub 0.806
CYP2d6-inh 0.082
CYP2d6-sub 0.292
CYP3a4-inh 0.066
CYP3a4-sub 0.191
CL 14.181
T12 0.914
hERG 0.047
Ames 0.353
ROA 0.045
SkinSen 0.908
Carcinogencity 0.027
EI 0.901
Respiratory 0.06
NR-Aromatase 0.167
Antiviral Yes
Prediction 0.802865