1186-10-3 Diethyl (3-bromopropyl)phosphonate

Introduction

CAS No. :	1186-10-3	MDL No. :	MFCD00800966
Formula :	C7H16BrO3P	Boiling Point :	-
Linear Structure Formula :	BrCH2CH2CH2P(O)(OCH2CH3)2	InChI Key :	PEIKTSJIUKYDPC-UHFFFAOYSA-N
M.W :	259.08	Pubchem ID :	283500
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.47
TPSA :	45.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.96 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	3.47 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.24 mg/ml ; 0.000927 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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