Chemoinformaics analysis of 10-Hydroxy-6,10-epoxy-7(14)-isodaucane


Molecular Weight 238.371 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 238.193 nRing 3
Solubility: LogS -4.272 nHRing 2
Solubility: LogP 3.953 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 43.9906
nHD 1 BPOL 27.8194
QED 0.76
Synth 5.353
Natural Product Likeliness 2.781
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.565
MDCK 0.0000334
BBB 0.218
PPB 0.954047
VDSS 1.611
FU 0.0357421
CYP1A2-inh 0.085
CYP1A2-sub 0.796
CYP2c19-inh 0.041
CYP2c19-sub 0.95
CYP2c9-inh 0.178
CYP2c9-sub 0.073
CYP2d6-inh 0.005
CYP2d6-sub 0.302
CYP3a4-inh 0.237
CYP3a4-sub 0.801
CL 17.936
T12 0.122
hERG 0.057
Ames 0.008
ROA 0.122
SkinSen 0.284
Carcinogencity 0.049
EI 0.092
Respiratory 0.951
NR-Aromatase 0.207
Antiviral Yes
Prediction 0.862874