Chemoinformaics analysis of (E)-3-Hydroxyfarnesa-1,6,10-trien-9-yl 2-methylbutyrate


Molecular Weight 322.489 nRot 10
Heavy Atom Molecular Weight 288.217 nRig 4
Exact Molecular Weight 322.251 nRing 0
Solubility: LogS -4.12 nHRing 0
Solubility: LogP 4.413 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 58.477
nHD 1 BPOL 36.713
QED 0.456
Synth 4.248
Natural Product Likeliness 2.773
NR-PPAR-gamma 0.043
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.948
Pgp-sub 0.005
HIA 0.015
CACO-2 -4.495
MDCK 0.0000209
BBB 0.808
PPB 0.951932
VDSS 1.521
FU 0.0781152
CYP1A2-inh 0.09
CYP1A2-sub 0.214
CYP2c19-inh 0.725
CYP2c19-sub 0.846
CYP2c9-inh 0.362
CYP2c9-sub 0.451
CYP2d6-inh 0.053
CYP2d6-sub 0.072
CYP3a4-inh 0.896
CYP3a4-sub 0.463
CL 8.208
T12 0.149
hERG 0.006
Ames 0.018
ROA 0.008
SkinSen 0.673
Carcinogencity 0.076
EI 0.068
Respiratory 0.035
NR-Aromatase 0.036
Antiviral Yes
Prediction 0.540146