Chemoinformaics analysis of 6BETA-HYDROXY-CARNOSOL


Molecular Weight 346.423 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 20
Exact Molecular Weight 346.178 nRing 5
Solubility: LogS -3.893 nHRing 2
Solubility: LogP 3.495 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 54.7466
nHD 3 BPOL 28.6874
QED 0.537
Synth 5.539
Natural Product Likeliness 2.714
NR-PPAR-gamma 0.962
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.01
HIA 0.016
CACO-2 -4.758
MDCK 0.0000233
BBB 0.664
PPB 0.978015
VDSS 1.395
FU 0.0225546
CYP1A2-inh 0.027
CYP1A2-sub 0.792
CYP2c19-inh 0.075
CYP2c19-sub 0.866
CYP2c9-inh 0.397
CYP2c9-sub 0.931
CYP2d6-inh 0.019
CYP2d6-sub 0.255
CYP3a4-inh 0.256
CYP3a4-sub 0.538
CL 5.117
T12 0.137
hERG 0.003
Ames 0.079
ROA 0.827
SkinSen 0.467
Carcinogencity 0.067
EI 0.332
Respiratory 0.427
NR-Aromatase 0.941
Antiviral No
Prediction 0.677354