Tris(1-Chloro-2-Propyl) Phosphate

Introduction

CAS No. :	13674-84-5	MDL No. :	MFCD00040408
Formula :	C9H18Cl3O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVMPUXDNESXNOH-UHFFFAOYSA-N
M.W :	327.57	Pubchem ID :	26176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.68
TPSA :	54.57 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 :	Yes
Log Kp (skin permeation) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.404 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.135 mg/ml ; 0.000412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.113 mg/ml ; 0.000344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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