Chemoinformaics analysis of (R)-(+)-Citronellal


Molecular Weight 154.253 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 2
Exact Molecular Weight 154.136 nRing 0
Solubility: LogS -2.744 nHRing 0
Solubility: LogP 3.389 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.5043
nHD 0 BPOL 18.9257
QED 0.439
Synth 3.231
Natural Product Likeliness 2.567
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.071
Pgp-sub 0.005
HIA 0.006
CACO-2 -4.499
MDCK 0.0000249
BBB 0.988
PPB 0.715052
VDSS 3.396
FU 0.178673
CYP1A2-inh 0.684
CYP1A2-sub 0.413
CYP2c19-inh 0.181
CYP2c19-sub 0.732
CYP2c9-inh 0.059
CYP2c9-sub 0.668
CYP2d6-inh 0.064
CYP2d6-sub 0.224
CYP3a4-inh 0.038
CYP3a4-sub 0.184
CL 11.192
T12 0.451
hERG 0.01
Ames 0.036
ROA 0.011
SkinSen 0.964
Carcinogencity 0.368
EI 0.989
Respiratory 0.877
NR-Aromatase 0.013
Antiviral No
Prediction 0.94198