3-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol methanesulfonate

Introduction

CAS No. :	65-28-1	MDL No. :	MFCD00134201
Formula :	C18H23N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGIYDFVHFQEFKQ-UHFFFAOYSA-N
M.W :	377.46	Pubchem ID :	91430
Synonyms :	Phentolamine methanesulfonate;Phentolamine mesylate;Phentolamine (mesylate)	Chemical Name :	3-(((4,5-Dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol methanesulfonate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.37
TPSA :	110.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.165 mg/ml ; 0.000436 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0771 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00157 mg/ml ; 0.00000417 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312+P330-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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