1-Chloro-2-methyl-2-propanol

Introduction

CAS No. :	558-42-9	MDL No. :	MFCD00021807
Formula :	C4H9ClO	Boiling Point :	No data available
Linear Structure Formula :	HOC(CH3)2(CH2Cl)	InChI Key :	JNOZGFXJZQXOSU-UHFFFAOYSA-N
M.W :	108.57	Pubchem ID :	68409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.34
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	13.1 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	19.1 mg/ml ; 0.176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	8.95 mg/ml ; 0.0824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1987
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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