Chemoinformaics analysis of cis-3-Octen-1-ol


Molecular Weight 128.215 nRot 5
Heavy Atom Molecular Weight 112.087 nRig 1
Exact Molecular Weight 128.12 nRing 0
Solubility: LogS -2.078 nHRing 0
Solubility: LogP 2.486 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 24.8307
nHD 1 BPOL 16.0513
QED 0.564
Synth 2.405
Natural Product Likeliness 0.41
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.177
MDCK 0.0000301
BBB 0.988
PPB 0.373351
VDSS 0.992
FU 0.681731
CYP1A2-inh 0.905
CYP1A2-sub 0.702
CYP2c19-inh 0.412
CYP2c19-sub 0.829
CYP2c9-inh 0.088
CYP2c9-sub 0.233
CYP2d6-inh 0.017
CYP2d6-sub 0.287
CYP3a4-inh 0.03
CYP3a4-sub 0.305
CL 10.835
T12 0.604
hERG 0.036
Ames 0.01
ROA 0.042
SkinSen 0.363
Carcinogencity 0.091
EI 0.985
Respiratory 0.325
NR-Aromatase 0.01
Antiviral No
Prediction 0.955514