Chemoinformaics analysis of Germacra-1(10),5-dien-4-ol


Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 10
Exact Molecular Weight 222.198 nRing 1
Solubility: LogS -4.304 nHRing 0
Solubility: LogP 3.668 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 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 26 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 43.1886
nHD 1 BPOL 26.0834
QED 0.663
Synth 4.22
Natural Product Likeliness 3.494
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.006
HIA 0.007
CACO-2 -4.329
MDCK 0.0000225
BBB 0.767
PPB 0.956983
VDSS 1.559
FU 0.0505448
CYP1A2-inh 0.156
CYP1A2-sub 0.845
CYP2c19-inh 0.367
CYP2c19-sub 0.902
CYP2c9-inh 0.337
CYP2c9-sub 0.741
CYP2d6-inh 0.089
CYP2d6-sub 0.476
CYP3a4-inh 0.789
CYP3a4-sub 0.489
CL 6.025
T12 0.669
hERG 0.024
Ames 0.007
ROA 0.026
SkinSen 0.463
Carcinogencity 0.196
EI 0.96
Respiratory 0.009
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.821984