Chemoinformaics analysis of 15-Hydroxyimbricatolic acid


Molecular Weight 336.516 nRot 6
Heavy Atom Molecular Weight 300.228 nRig 13
Exact Molecular Weight 336.266 nRing 2
Solubility: LogS -4.476 nHRing 0
Solubility: LogP 4.193 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 61.4805
nHD 1 BPOL 38.7195
QED 0.563
Synth 4.158
Natural Product Likeliness 2.839
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.562
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.611
MDCK 0.0000217
BBB 0.429
PPB 0.783965
VDSS 0.6
FU 0.119283
CYP1A2-inh 0.277
CYP1A2-sub 0.374
CYP2c19-inh 0.246
CYP2c19-sub 0.872
CYP2c9-inh 0.356
CYP2c9-sub 0.199
CYP2d6-inh 0.011
CYP2d6-sub 0.196
CYP3a4-inh 0.909
CYP3a4-sub 0.252
CL 10.095
T12 0.087
hERG 0.032
Ames 0.031
ROA 0.1
SkinSen 0.566
Carcinogencity 0.178
EI 0.147
Respiratory 0.946
NR-Aromatase 0.533
Antiviral Yes
Prediction 0.589313