Chemoinformaics analysis of 2-Octen-1-ol, 3,7-dimethyl-


Molecular Weight 156.269 nRot 5
Heavy Atom Molecular Weight 136.109 nRig 1
Exact Molecular Weight 156.151 nRing 0
Solubility: LogS -3.247 nHRing 0
Solubility: LogP 3.155 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 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 20 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 30.8379
nHD 1 BPOL 20.0641
QED 0.607
Synth 2.437
Natural Product Likeliness 2.36
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.171
MDCK 0.0000277
BBB 0.998
PPB 0.724397
VDSS 1.233
FU 0.200765
CYP1A2-inh 0.715
CYP1A2-sub 0.432
CYP2c19-inh 0.106
CYP2c19-sub 0.345
CYP2c9-inh 0.328
CYP2c9-sub 0.86
CYP2d6-inh 0.022
CYP2d6-sub 0.14
CYP3a4-inh 0.027
CYP3a4-sub 0.211
CL 8.261
T12 0.772
hERG 0.008
Ames 0.003
ROA 0.02
SkinSen 0.946
Carcinogencity 0.034
EI 0.986
Respiratory 0.03
NR-Aromatase 0.006
Antiviral No
Prediction 0.92495