Chemoinformaics analysis of (+)-alpha-Barbatene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -4.985 nHRing 0
Solubility: LogP 4.576 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.507
Synth 5.263
Natural Product Likeliness 2.897
NR-PPAR-gamma 0.061
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.54
MDCK 0.0000139
BBB 0.071
PPB 0.953941
VDSS 1.702
FU 0.0370648
CYP1A2-inh 0.346
CYP1A2-sub 0.718
CYP2c19-inh 0.541
CYP2c19-sub 0.943
CYP2c9-inh 0.301
CYP2c9-sub 0.418
CYP2d6-inh 0.184
CYP2d6-sub 0.357
CYP3a4-inh 0.666
CYP3a4-sub 0.583
CL 9.644
T12 0.152
hERG 0.07
Ames 0.007
ROA 0.071
SkinSen 0.858
Carcinogencity 0.172
EI 0.905
Respiratory 0.56
NR-Aromatase 0.172
Antiviral Yes
Prediction 0.932264