Chemoinformaics analysis of Caryophylla-2(12),6(13)-dien-5-one


Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 15
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -5.192 nHRing 0
Solubility: LogP 3.875 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 2
No. of Hydrogen atom 22 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 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.445
Synth 4.413
Natural Product Likeliness 3.03
NR-PPAR-gamma 0.107
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.949
Pgp-sub 0
HIA 0.002
CACO-2 -4.606
MDCK 0.0000166
BBB 0.763
PPB 0.78551
VDSS 1.099
FU 0.264782
CYP1A2-inh 0.217
CYP1A2-sub 0.499
CYP2c19-inh 0.407
CYP2c19-sub 0.702
CYP2c9-inh 0.547
CYP2c9-sub 0.674
CYP2d6-inh 0.015
CYP2d6-sub 0.827
CYP3a4-inh 0.041
CYP3a4-sub 0.269
CL 7.119
T12 0.1
hERG 0.017
Ames 0.041
ROA 0.104
SkinSen 0.332
Carcinogencity 0.755
EI 0.26
Respiratory 0.903
NR-Aromatase 0.03
Antiviral Yes
Prediction 0.861381