Chemoinformaics analysis of  Labdane-8-Alpha-15-Diol


Molecular Weight 310.522 nRot 5
Heavy Atom Molecular Weight 272.218 nRig 11
Exact Molecular Weight 310.287 nRing 2
Solubility: LogS -4.916 nHRing 0
Solubility: LogP 4.921 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 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 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 60.3421
nHD 2 BPOL 38.1219
QED 0.767
Synth 4.116
Natural Product Likeliness 2.891
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.243
Pgp-sub 0
HIA 0.004
CACO-2 -4.632
MDCK 0.0000119
BBB 0.544
PPB 0.952074
VDSS 1.332
FU 0.038065
CYP1A2-inh 0.046
CYP1A2-sub 0.404
CYP2c19-inh 0.088
CYP2c19-sub 0.926
CYP2c9-inh 0.228
CYP2c9-sub 0.826
CYP2d6-inh 0.005
CYP2d6-sub 0.345
CYP3a4-inh 0.101
CYP3a4-sub 0.174
CL 11.737
T12 0.12
hERG 0.013
Ames 0.005
ROA 0.014
SkinSen 0.356
Carcinogencity 0.019
EI 0.573
Respiratory 0.705
NR-Aromatase 0.077
Antiviral No
Prediction 0.557515