3-Chloro-2,2-dimethylpropan-1-ol

Introduction

CAS No. :	13401-56-4	MDL No. :	MFCD00004684
Formula :	C5H11ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CAZPRAORHCOIHC-UHFFFAOYSA-N
M.W :	122.59	Pubchem ID :	83407
Synonyms :		Chemical Name :	3-Chloro-2,2-dimethylpropan-1-ol

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.85
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	6.15 mg/ml ; 0.0502 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	5.53 mg/ml ; 0.0451 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	3.81 mg/ml ; 0.031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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