Chemoinformaics analysis of Labda-8,14-dien-13-ol


Molecular Weight 290.491 nRot 4
Heavy Atom Molecular Weight 256.219 nRig 28
Exact Molecular Weight 290.261 nRing 2
Solubility: LogS -4.736 nHRing 0
Solubility: LogP 3.201 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 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
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 0.523
Synth 5.711
Natural Product Likeliness 2.993
NR-PPAR-gamma 0.956
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.94
Pgp-sub 0.392
HIA 0.046
CACO-2 -5.022
MDCK 0.0000623
BBB 0.456
PPB 0.859525
VDSS 2.511
FU 0.161996
CYP1A2-inh 0.006
CYP1A2-sub 0.127
CYP2c19-inh 0.18
CYP2c19-sub 0.643
CYP2c9-inh 0.64
CYP2c9-sub 0.097
CYP2d6-inh 0.003
CYP2d6-sub 0.209
CYP3a4-inh 0.715
CYP3a4-sub 0.657
CL 15.703
T12 0.074
hERG 0.003
Ames 0.024
ROA 0.992
SkinSen 0.026
Carcinogencity 0.565
EI 0.064
Respiratory 0.982
NR-Aromatase 0.057
Antiviral No
Prediction 0.714396