Chemoinformaics analysis of (11E,13Z)-Labdadien-8-ol


Molecular Weight 290.491 nRot 2
Heavy Atom Molecular Weight 256.219 nRig 13
Exact Molecular Weight 290.261 nRing 2
Solubility: LogS -4.717 nHRing 0
Solubility: LogP 4.817 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 56.873
nHD 1 BPOL 34.109
QED 0.665
Synth 4.307
Natural Product Likeliness 3.023
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.336
Pgp-sub 0
HIA 0.009
CACO-2 -4.549
MDCK 0.0000142
BBB 0.107
PPB 0.964664
VDSS 0.848
FU 0.0455131
CYP1A2-inh 0.1
CYP1A2-sub 0.68
CYP2c19-inh 0.419
CYP2c19-sub 0.942
CYP2c9-inh 0.285
CYP2c9-sub 0.946
CYP2d6-inh 0.759
CYP2d6-sub 0.894
CYP3a4-inh 0.667
CYP3a4-sub 0.591
CL 11.702
T12 0.142
hERG 0.018
Ames 0.005
ROA 0.029
SkinSen 0.144
Carcinogencity 0.018
EI 0.829
Respiratory 0.929
NR-Aromatase 0.024
Antiviral No
Prediction 0.727744