258516-84-6 Dibenzyl (chloromethyl) phosphate

Introduction

CAS No. :	258516-84-6	MDL No. :	MFCD16652586
Formula :	C15H16ClO4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVTHQGOGQRTOMY-UHFFFAOYSA-N
M.W :	326.71	Pubchem ID :	11484214
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.22
TPSA :	54.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	4.44
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0547 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0314 mg/ml ; 0.000096 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.96
Solubility :	0.000359 mg/ml ; 0.0000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P332+P313-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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