Chemoinformaics analysis of 13(16),14-Labdien-8-ol


Molecular Weight 224.344 nRot 3
Heavy Atom Molecular Weight 200.152 nRig 30
Exact Molecular Weight 224.178 nRing 1
Solubility: LogS -2.779 nHRing 0
Solubility: LogP -1.806 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 40.987
nHD 2 BPOL 24.077
QED 0.147
Synth 4.854
Natural Product Likeliness 1.517
NR-PPAR-gamma 0.908
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.963
HIA 0.988
CACO-2 -6.398
MDCK 0.0000708
BBB 0.264
PPB 0.772609
VDSS 0.866
FU 0.176312
CYP1A2-inh 0.004
CYP1A2-sub 0.01
CYP2c19-inh 0.003
CYP2c19-sub 0.054
CYP2c9-inh 0
CYP2c9-sub 0.266
CYP2d6-inh 0.001
CYP2d6-sub 0.125
CYP3a4-inh 0.004
CYP3a4-sub 0.001
CL 1.267
T12 0.297
hERG 0.036
Ames 0.339
ROA 0.47
SkinSen 0.035
Carcinogencity 0.033
EI 0.003
Respiratory 0.008
NR-Aromatase 0.907
Antiviral Yes
Prediction 0.841056