p-Toluidine 5-bromo-6-chloro-1H-indol-3-yl phosphate

Introduction

CAS No. :	6769-80-8	MDL No. :	MFCD00210023
Formula :	C15H15BrClN2O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUHVYTJTZAKPOS-UHFFFAOYSA-N
M.W :	433.62	Pubchem ID :	192667
Synonyms :		Chemical Name :	p-Toluidine 5-bromo-6-chloro-1H-indol-3-yl phosphate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	99.49
TPSA :	118.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.94
Solubility :	0.00493 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.47
Solubility :	0.00146 mg/ml ; 0.00000337 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.2 mg/ml ; 0.000462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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