Chemoinformaics analysis of 15-NORCARYOPHYLLEN-3-ONE


Molecular Weight 206.329 nRot 0
Heavy Atom Molecular Weight 184.153 nRig 13
Exact Molecular Weight 206.167 nRing 2
Solubility: LogS -4.448 nHRing 0
Solubility: LogP 4.287 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 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 14 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 38.8514
nHD 0 BPOL 22.9386
QED 0.552
Synth 4.007
Natural Product Likeliness 2.633
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.047
Pgp-sub 0
HIA 0.004
CACO-2 -4.535
MDCK 0.0000165
BBB 0.914
PPB 0.950713
VDSS 2.582
FU 0.0341894
CYP1A2-inh 0.203
CYP1A2-sub 0.515
CYP2c19-inh 0.257
CYP2c19-sub 0.835
CYP2c9-inh 0.278
CYP2c9-sub 0.939
CYP2d6-inh 0.006
CYP2d6-sub 0.764
CYP3a4-inh 0.045
CYP3a4-sub 0.232
CL 15.38
T12 0.295
hERG 0.016
Ames 0.011
ROA 0.216
SkinSen 0.219
Carcinogencity 0.405
EI 0.666
Respiratory 0.177
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.790715