Chemoinformaics analysis of (8S)-15-Acetyloxylabd-13-en-8-ol


Molecular Weight 350.543 nRot 5
Heavy Atom Molecular Weight 312.239 nRig 13
Exact Molecular Weight 350.282 nRing 2
Solubility: LogS -4.959 nHRing 0
Solubility: LogP 5.76 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 64.4841
nHD 1 BPOL 40.7259
QED 0.543
Synth 4.058
Natural Product Likeliness 2.911
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.934
Pgp-sub 0
HIA 0.004
CACO-2 -4.614
MDCK 0.0000152
BBB 0.533
PPB 0.953195
VDSS 1.107
FU 0.0391112
CYP1A2-inh 0.063
CYP1A2-sub 0.15
CYP2c19-inh 0.151
CYP2c19-sub 0.894
CYP2c9-inh 0.263
CYP2c9-sub 0.57
CYP2d6-inh 0.024
CYP2d6-sub 0.253
CYP3a4-inh 0.258
CYP3a4-sub 0.229
CL 8.434
T12 0.1
hERG 0.01
Ames 0.007
ROA 0.016
SkinSen 0.395
Carcinogencity 0.073
EI 0.351
Respiratory 0.837
NR-Aromatase 0.097
Antiviral Yes
Prediction 0.630481