Chemoinformaics analysis of Eudesm-7(11)-en-4-ol (= Juniper camphor)


Molecular Weight 222.372 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -3.802 nHRing 0
Solubility: LogP 4.319 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
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 0.613
Synth 4.187
Natural Product Likeliness 3.034
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.128
Pgp-sub 0
HIA 0.005
CACO-2 -4.544
MDCK 0.0000159
BBB 0.447
PPB 0.960768
VDSS 2.613
FU 0.0348318
CYP1A2-inh 0.068
CYP1A2-sub 0.373
CYP2c19-inh 0.159
CYP2c19-sub 0.915
CYP2c9-inh 0.142
CYP2c9-sub 0.419
CYP2d6-inh 0.023
CYP2d6-sub 0.214
CYP3a4-inh 0.105
CYP3a4-sub 0.244
CL 15.762
T12 0.218
hERG 0.017
Ames 0.006
ROA 0.016
SkinSen 0.12
Carcinogencity 0.143
EI 0.629
Respiratory 0.071
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.911923