N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide

Introduction

CAS No. :	339071-18-0	MDL No. :	MFCD21603938
Formula :	C11H14ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTXADXBIGLLOFX-UHFFFAOYSA-N
M.W :	255.70	Pubchem ID :	9816527
Synonyms :		Chemical Name :	N-(3-Chloro-4-morpholinophenyl)-N'-hydroxyformimidamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.9
TPSA :	57.09 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.656 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.694 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.43 mg/ml ; 0.00168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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