Chemoinformaics analysis of (E)-Eremophila-1(10),7(11)-dien-12-yl acetate


Molecular Weight 262.393 nRot 2
Heavy Atom Molecular Weight 236.185 nRig 13
Exact Molecular Weight 262.193 nRing 2
Solubility: LogS -4.309 nHRing 0
Solubility: LogP 4.508 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 47.3306
nHD 0 BPOL 28.6874
QED 0.544
Synth 4.101
Natural Product Likeliness 2.14
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.967
Pgp-sub 0
HIA 0.003
CACO-2 -4.551
MDCK 0.0000227
BBB 0.157
PPB 0.955581
VDSS 3.613
FU 0.0230394
CYP1A2-inh 0.307
CYP1A2-sub 0.181
CYP2c19-inh 0.208
CYP2c19-sub 0.828
CYP2c9-inh 0.232
CYP2c9-sub 0.469
CYP2d6-inh 0.044
CYP2d6-sub 0.531
CYP3a4-inh 0.424
CYP3a4-sub 0.288
CL 9.991
T12 0.19
hERG 0.004
Ames 0.008
ROA 0.013
SkinSen 0.222
Carcinogencity 0.863
EI 0.481
Respiratory 0.102
NR-Aromatase 0.027
Antiviral Yes
Prediction 0.75827