5460-29-7|N-(3-Bromopropyl)phthalimide

Introduction

CAS No. :	5460-29-7	MDL No. :	MFCD00005904
Formula :	C11H10BrNO2	Boiling Point :	No data available
Linear Structure Formula :	C6H4(CO)2N(CH2)3Br	InChI Key :	VKJCJJYNVIYVQR-UHFFFAOYSA-N
M.W :	268.11	Pubchem ID :	21611
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.21
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.155 mg/ml ; 0.000578 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.248 mg/ml ; 0.000924 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0199 mg/ml ; 0.0000741 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.72

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

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