Chemoinformaics analysis of 4,8-Dimethyl-3,7-nonadien-2-ol


Molecular Weight 168.28 nRot 4
Heavy Atom Molecular Weight 148.12 nRig 2
Exact Molecular Weight 168.151 nRing 0
Solubility: LogS -2.719 nHRing 0
Solubility: LogP 3.285 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 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 11 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 32.5079
nHD 1 BPOL 20.0641
QED 0.64
Synth 3.311
Natural Product Likeliness 2.657
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.045
Pgp-sub 0.029
HIA 0.194
CACO-2 -4.394
MDCK 0.0000237
BBB 0.989
PPB 0.956451
VDSS 1.552
FU 0.0714165
CYP1A2-inh 0.513
CYP1A2-sub 0.441
CYP2c19-inh 0.223
CYP2c19-sub 0.823
CYP2c9-inh 0.089
CYP2c9-sub 0.921
CYP2d6-inh 0.052
CYP2d6-sub 0.205
CYP3a4-inh 0.03
CYP3a4-sub 0.243
CL 9.352
T12 0.618
hERG 0.009
Ames 0.005
ROA 0.019
SkinSen 0.209
Carcinogencity 0.068
EI 0.961
Respiratory 0.02
NR-Aromatase 0.006
Antiviral No
Prediction 0.806524