Chemoinformaics analysis of 14-HYDROXY-9-EPI-CARYOPHYLLENE


Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.088 nHRing 0
Solubility: LogP 4.138 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
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 0.668
Synth 4.299
Natural Product Likeliness 3.258
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.107
Pgp-sub 0
HIA 0.003
CACO-2 -4.463
MDCK 0.0000131
BBB 0.956
PPB 0.872715
VDSS 1.876
FU 0.123914
CYP1A2-inh 0.207
CYP1A2-sub 0.215
CYP2c19-inh 0.072
CYP2c19-sub 0.52
CYP2c9-inh 0.114
CYP2c9-sub 0.72
CYP2d6-inh 0.007
CYP2d6-sub 0.821
CYP3a4-inh 0.067
CYP3a4-sub 0.239
CL 9.093
T12 0.162
hERG 0.017
Ames 0.017
ROA 0.039
SkinSen 0.334
Carcinogencity 0.625
EI 0.68
Respiratory 0.451
NR-Aromatase 0.033
Antiviral Yes
Prediction 0.865164