Chemoinformaics analysis of Caryophylla-2(12),6-dien-5-one


Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -4.435 nHRing 0
Solubility: LogP 4.224 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 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 22 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 40.5214
nHD 0 BPOL 22.9386
QED 0.563
Synth 4.321
Natural Product Likeliness 3.1
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.871
Pgp-sub 0
HIA 0.003
CACO-2 -4.638
MDCK 0.0000222
BBB 0.193
PPB 0.70696
VDSS 0.761
FU 0.38087
CYP1A2-inh 0.248
CYP1A2-sub 0.459
CYP2c19-inh 0.547
CYP2c19-sub 0.851
CYP2c9-inh 0.349
CYP2c9-sub 0.712
CYP2d6-inh 0.078
CYP2d6-sub 0.766
CYP3a4-inh 0.117
CYP3a4-sub 0.303
CL 8.606
T12 0.255
hERG 0.026
Ames 0.006
ROA 0.065
SkinSen 0.892
Carcinogencity 0.566
EI 0.789
Respiratory 0.926
NR-Aromatase 0.06
Antiviral Yes
Prediction 0.874838