Chemoinformaics analysis of 3,11-Tetradecadien-1-ol


Molecular Weight 210.361 nRot 10
Heavy Atom Molecular Weight 184.153 nRig 2
Exact Molecular Weight 210.198 nRing 0
Solubility: LogS -4.376 nHRing 0
Solubility: LogP 4.924 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 41.5186
nHD 1 BPOL 26.0834
QED 0.422
Synth 2.536
Natural Product Likeliness 1.572
NR-PPAR-gamma 0.299
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.837
HIA 0.005
CACO-2 -4.323
MDCK 0.0000198
BBB 0.564
PPB 0.959076
VDSS 2.193
FU 0.0366262
CYP1A2-inh 0.91
CYP1A2-sub 0.187
CYP2c19-inh 0.331
CYP2c19-sub 0.064
CYP2c9-inh 0.301
CYP2c9-sub 0.919
CYP2d6-inh 0.018
CYP2d6-sub 0.234
CYP3a4-inh 0.334
CYP3a4-sub 0.073
CL 10.032
T12 0.466
hERG 0.028
Ames 0.01
ROA 0.008
SkinSen 0.964
Carcinogencity 0.158
EI 0.989
Respiratory 0.042
NR-Aromatase 0.165
Antiviral Yes
Prediction 0.79991