N-Methyl-1-(5-methyl-1H-benzo[d]imidazol-2-yl)methanamine

Introduction

CAS No. :	887571-32-6	MDL No. :	MFCD08691451
Formula :	C10H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPBXKMCOBFSSIA-UHFFFAOYSA-N
M.W :	175.23	Pubchem ID :	25218854
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.63
TPSA :	40.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.06
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.39 mg/ml ; 0.00793 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	3.39 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0128 mg/ml ; 0.0000728 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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