3-Chloro-2,2-bis(chloromethyl)propanoic acid

Introduction

CAS No. :	17831-70-8	MDL No. :	MFCD00021685
Formula :	C5H7Cl3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDRNKIGGASXJAX-UHFFFAOYSA-N
M.W :	205.47	Pubchem ID :	259382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.05
TPSA :	37.3 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	4.1 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.78 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.874 mg/ml ; 0.00426 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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