1,1,1,3-Tetrachloropropane

Introduction

CAS No. :	1070-78-6	MDL No. :	MFCD00054655
Formula :	C3H4Cl4	Boiling Point :	-
Linear Structure Formula :	Cl3CCH2CH2Cl	InChI Key :	UTACNSITJSJFHA-UHFFFAOYSA-N
M.W :	181.88	Pubchem ID :	14056
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.76
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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.328 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.367 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.114 mg/ml ; 0.000628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501	UN#:	1993
Hazard Statements:	H225-H302-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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