2-Chloro-benzamidine hydrochloride

Introduction

CAS No. :	18637-02-0	MDL No. :	MFCD00275607
Formula :	C7H8Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KVMVAFKWEWLDPU-UHFFFAOYSA-N
M.W :	191.06	Pubchem ID :	2740917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.68
TPSA :	49.87 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 :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.53
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.902 mg/ml ; 0.00472 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.24 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.354 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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