4-(Benzo[d][1,3]dioxol-5-yl)thiazol-2-amine

Introduction

CAS No. :	185613-91-6	MDL No. :	MFCD01366560
Formula :	C10H8N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AKVSKDDSOWLASE-UHFFFAOYSA-N
M.W :	220.25	Pubchem ID :	727580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.02
TPSA :	85.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.224 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0685 mg/ml ; 0.000311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.135 mg/ml ; 0.000612 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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