Chemoinformaics analysis of (+)-alpha-phellandrene


Molecular Weight 136.238 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 6
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -3.985 nHRing 0
Solubility: LogP 3.857 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 3.505
Natural Product Likeliness 2.835
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.013
HIA 0.005
CACO-2 -4.383
MDCK 0.0000239
BBB 0.835
PPB 0.920114
VDSS 2.963
FU 0.0774795
CYP1A2-inh 0.258
CYP1A2-sub 0.471
CYP2c19-inh 0.178
CYP2c19-sub 0.93
CYP2c9-inh 0.142
CYP2c9-sub 0.337
CYP2d6-inh 0.059
CYP2d6-sub 0.832
CYP3a4-inh 0.274
CYP3a4-sub 0.639
CL 12.66
T12 0.617
hERG 0.024
Ames 0.011
ROA 0.038
SkinSen 0.94
Carcinogencity 0.344
EI 0.957
Respiratory 0.855
NR-Aromatase 0.003
Antiviral No
Prediction 0.938956