Chemoinformaics analysis of beta-Copaene-4alpha-ol


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -4.286 nHRing 0
Solubility: LogP 3.543 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
QED 0.673
Synth 5.593
Natural Product Likeliness 3.312
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.094
HIA 0.003
CACO-2 -4.51
MDCK 0.0000393
BBB 0.573
PPB 0.7091
VDSS 0.845
FU 0.2261
CYP1A2-inh 0.382
CYP1A2-sub 0.456
CYP2c19-inh 0.028
CYP2c19-sub 0.894
CYP2c9-inh 0.033
CYP2c9-sub 0.221
CYP2d6-inh 0.006
CYP2d6-sub 0.48
CYP3a4-inh 0.085
CYP3a4-sub 0.321
CL 10.896
T12 0.413
hERG 0.03
Ames 0.013
ROA 0.692
SkinSen 0.048
Carcinogencity 0.025
EI 0.197
Respiratory 0.952
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.909264