Pentaerythrityl Tetrachloride

Introduction

CAS No. :	3228-99-7	MDL No. :	MFCD00000942
Formula :	C5H8Cl4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPZGRMZPZLOPBS-UHFFFAOYSA-N
M.W :	209.93	Pubchem ID :	76700
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.07
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	2.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.546 mg/ml ; 0.0026 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.909 mg/ml ; 0.00433 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0201 mg/ml ; 0.0000959 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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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