Chemoinformaics analysis of 2-Methylisoborneol


Molecular Weight 168.28 nRot 0
Heavy Atom Molecular Weight 148.12 nRig 18
Exact Molecular Weight 168.151 nRing 2
Solubility: LogS -4.307 nHRing 0
Solubility: LogP 3.753 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 2
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 0.724
Synth 4.322
Natural Product Likeliness 1.441
NR-PPAR-gamma 0.988
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.498
Pgp-sub 0.762
HIA 0.012
CACO-2 -4.948
MDCK 0.0000284
BBB 0.088
PPB 0.972428
VDSS 1.093
FU 0.0434785
CYP1A2-inh 0.65
CYP1A2-sub 0.356
CYP2c19-inh 0.107
CYP2c19-sub 0.584
CYP2c9-inh 0.49
CYP2c9-sub 0.899
CYP2d6-inh 0.234
CYP2d6-sub 0.178
CYP3a4-inh 0.469
CYP3a4-sub 0.587
CL 12.753
T12 0.874
hERG 0.007
Ames 0.282
ROA 0.241
SkinSen 0.833
Carcinogencity 0.658
EI 0.759
Respiratory 0.971
NR-Aromatase 0.512
Antiviral No
Prediction 0.804391