Chemoinformaics analysis of 13-Hydroxygermacrone


Molecular Weight 234.339 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 234.162 nRing 1
Solubility: LogS -3.986 nHRing 0
Solubility: LogP 3.9 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 1 BPOL 22.9386
QED 0.394
Synth 4.105
Natural Product Likeliness 2.162
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0
HIA 0.026
CACO-2 -4.472
MDCK 0.0000256
BBB 0.289
PPB 0.929645
VDSS 1.827
FU 0.0382334
CYP1A2-inh 0.84
CYP1A2-sub 0.551
CYP2c19-inh 0.831
CYP2c19-sub 0.593
CYP2c9-inh 0.562
CYP2c9-sub 0.859
CYP2d6-inh 0.284
CYP2d6-sub 0.281
CYP3a4-inh 0.13
CYP3a4-sub 0.212
CL 6.436
T12 0.422
hERG 0.004
Ames 0.239
ROA 0.059
SkinSen 0.95
Carcinogencity 0.943
EI 0.86
Respiratory 0.968
NR-Aromatase 0.057
Antiviral Yes
Prediction 0.908116