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


Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -4.422 nHRing 0
Solubility: LogP 4.019 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.368
Synth 4.359
Natural Product Likeliness 2.846
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.402
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.579
MDCK 0.0000193
BBB 0.172
PPB 0.927603
VDSS 2.757
FU 0.0466437
CYP1A2-inh 0.404
CYP1A2-sub 0.831
CYP2c19-inh 0.414
CYP2c19-sub 0.933
CYP2c9-inh 0.246
CYP2c9-sub 0.791
CYP2d6-inh 0.251
CYP2d6-sub 0.864
CYP3a4-inh 0.466
CYP3a4-sub 0.329
CL 2.877
T12 0.287
hERG 0.003
Ames 0.012
ROA 0.019
SkinSen 0.442
Carcinogencity 0.92
EI 0.543
Respiratory 0.893
NR-Aromatase 0.195
Antiviral Yes
Prediction 0.887764