Chemoinformaics analysis of Citronellyl formate


Molecular Weight 184.279 nRot 7
Heavy Atom Molecular Weight 164.119 nRig 13
Exact Molecular Weight 184.146 nRing 0
Solubility: LogS -4.164 nHRing 0
Solubility: LogP 3.225 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 33.3099
nHD 0 BPOL 22.6681
QED 0.643
Synth 4.021
Natural Product Likeliness 2.623
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.553
MDCK 0.0000265
BBB 0.954
PPB 0.900425
VDSS 1.078
FU 0.0647553
CYP1A2-inh 0.2
CYP1A2-sub 0.738
CYP2c19-inh 0.12
CYP2c19-sub 0.936
CYP2c9-inh 0.291
CYP2c9-sub 0.472
CYP2d6-inh 0.006
CYP2d6-sub 0.529
CYP3a4-inh 0.071
CYP3a4-sub 0.485
CL 19.885
T12 0.263
hERG 0.017
Ames 0.015
ROA 0.543
SkinSen 0.049
Carcinogencity 0.058
EI 0.068
Respiratory 0.355
NR-Aromatase 0.003
Antiviral No
Prediction 0.733446