365996-05-0|tert-Butyl 2-amino-6,7-dihydrothiazolo[5,4-c]pyridine-5(4H)-carboxylate

Introduction

CAS No. :	365996-05-0	MDL No. :	MFCD08448157
Formula :	C11H17N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMLHPGOMLGKYIJ-UHFFFAOYSA-N
M.W :	255.34	Pubchem ID :	11357283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.7
TPSA :	96.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.23 mg/ml ; 0.0048 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.242 mg/ml ; 0.000946 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.52 mg/ml ; 0.00986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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