Chemoinformaics analysis of (+)-BETA-PHELLANDRENE


Molecular Weight 136.238 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -4.209 nHRing 0
Solubility: LogP 3.685 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
QED 0.519
Synth 3.826
Natural Product Likeliness 3.438
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.382
MDCK 0.0000285
BBB 0.969
PPB 0.895743
VDSS 2.149
FU 0.084733
CYP1A2-inh 0.409
CYP1A2-sub 0.38
CYP2c19-inh 0.142
CYP2c19-sub 0.866
CYP2c9-inh 0.211
CYP2c9-sub 0.347
CYP2d6-inh 0.012
CYP2d6-sub 0.653
CYP3a4-inh 0.166
CYP3a4-sub 0.567
CL 11.289
T12 0.479
hERG 0.031
Ames 0.024
ROA 0.045
SkinSen 0.93
Carcinogencity 0.874
EI 0.906
Respiratory 0.911
NR-Aromatase 0.005
Antiviral No
Prediction 0.938956