1,10-Phenanthroline monohydrochloride monohydrate

Introduction

CAS No. :	18851-33-7	MDL No. :	MFCD00150061
Formula :	C12H11ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NDLHUHRGAIHALB-UHFFFAOYSA-N
M.W :	234.68	Pubchem ID :	2723715
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.06
TPSA :	35.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.126 mg/ml ; 0.000535 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.784 mg/ml ; 0.00334 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00234 mg/ml ; 0.00000995 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P301+P310-P501	UN#:	2811
Hazard Statements:	H301-H410	Packing Group:	Ⅲ
GHS Pictogram:

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