1-Tosyl-1H-benzo[d]imidazol-2-amine

Introduction

CAS No. :	799264-47-4	MDL No. :	MFCD04322367
Formula :	C14H13N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SRFABRWQVPCPRG-UHFFFAOYSA-N
M.W :	287.34	Pubchem ID :	1088438
Synonyms :	ML130;CID-1088438	Chemical Name :	1-Tosyl-1H-benzo[d]imidazol-2-amine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.17
TPSA :	86.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0236 mg/ml ; 0.0000821 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.73
Solubility :	0.00539 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00808 mg/ml ; 0.0000281 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.86

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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