3-Chloro-2,2-bis(chloromethyl)propan-1-ol

Introduction

CAS No. :	813-99-0	MDL No. :	MFCD00087386
Formula :	C5H9Cl3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VRWHPVMGJTYPLS-UHFFFAOYSA-N
M.W :	191.48	Pubchem ID :	347153
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.44
TPSA :	20.23 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	4.15 mg/ml ; 0.0217 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	6.64 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.287 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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