N-(3-(Aminomethyl)benzyl)acetimidamide dihydrochloride

Introduction

CAS No. :	214358-33-5	MDL No. :	MFCD03428622
Formula :	C10H17Cl2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	250.17	Pubchem ID :	-
Synonyms :	1400W (hydrochloride);N-(3-(Aminomethyl)benzyl)acetamidine;1400W Dihydrochloride	Chemical Name :	N-(3-(Aminomethyl)benzyl)acetimidamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.02
TPSA :	61.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.955 mg/ml ; 0.00382 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.808 mg/ml ; 0.00323 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.105 mg/ml ; 0.00042 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.59

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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