tert-Butyl 2-amino-4H-pyrrolo[3,4-d]thiazole-5(6H)-carboxylate

Introduction

CAS No. :	365996-62-9	MDL No. :	MFCD16036398
Formula :	C10H15N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRJZLNBRXQAKCP-UHFFFAOYSA-N
M.W :	241.31	Pubchem ID :	18442772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.89
TPSA :	96.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.67 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-2.55
Solubility :	0.685 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	4.5 mg/ml ; 0.0187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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