Chemoinformaics analysis of CITRONELLYL HEXANOATE


Molecular Weight 254.414 nRot 10
Heavy Atom Molecular Weight 224.174 nRig 2
Exact Molecular Weight 254.225 nRing 0
Solubility: LogS -5.795 nHRing 0
Solubility: LogP 5.921 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 48.3278
nHD 0 BPOL 32.7002
QED 0.315
Synth 2.714
Natural Product Likeliness 1.394
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.498
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.477
MDCK 0.000021
BBB 0.299
PPB 0.978202
VDSS 2.286
FU 0.0256495
CYP1A2-inh 0.968
CYP1A2-sub 0.192
CYP2c19-inh 0.643
CYP2c19-sub 0.318
CYP2c9-inh 0.773
CYP2c9-sub 0.881
CYP2d6-inh 0.056
CYP2d6-sub 0.068
CYP3a4-inh 0.358
CYP3a4-sub 0.154
CL 13.451
T12 0.26
hERG 0.025
Ames 0.003
ROA 0.016
SkinSen 0.949
Carcinogencity 0.161
EI 0.954
Respiratory 0.452
NR-Aromatase 0.015
Antiviral Yes
Prediction 0.758004