Chemoinformaics analysis of 6-HYDROXYCARVOTANACETONE


Molecular Weight 168.236 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 168.115 nRing 1
Solubility: LogS -2.867 nHRing 0
Solubility: LogP 2.222 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.9727
nHD 1 BPOL 16.9193
QED 0.56
Synth 3.541
Natural Product Likeliness 1.305
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0
HIA 0.003
CACO-2 -4.449
MDCK 0.0000315
BBB 0.688
PPB 0.914159
VDSS 0.414
FU 0.0595009
CYP1A2-inh 0.336
CYP1A2-sub 0.676
CYP2c19-inh 0.116
CYP2c19-sub 0.877
CYP2c9-inh 0.114
CYP2c9-sub 0.261
CYP2d6-inh 0.013
CYP2d6-sub 0.499
CYP3a4-inh 0.056
CYP3a4-sub 0.49
CL 7.522
T12 0.401
hERG 0.011
Ames 0.287
ROA 0.268
SkinSen 0.174
Carcinogencity 0.321
EI 0.885
Respiratory 0.644
NR-Aromatase 0.005
Antiviral No
Prediction 0.944014