Chemoinformaics analysis of 14-hydroxi-?-cadinene


Molecular Weight 220.356 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -3.187 nHRing 0
Solubility: LogP 3.548 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 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
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 0.704
Synth 3.98
Natural Product Likeliness 2.497
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.04
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.382
MDCK 0.0000122
BBB 0.428
PPB 0.969749
VDSS 4.934
FU 0.016619
CYP1A2-inh 0.235
CYP1A2-sub 0.375
CYP2c19-inh 0.083
CYP2c19-sub 0.773
CYP2c9-inh 0.379
CYP2c9-sub 0.507
CYP2d6-inh 0.007
CYP2d6-sub 0.315
CYP3a4-inh 0.248
CYP3a4-sub 0.412
CL 8.621
T12 0.204
hERG 0.011
Ames 0.017
ROA 0.066
SkinSen 0.071
Carcinogencity 0.77
EI 0.243
Respiratory 0.102
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.873979