(2R)-(-)-3-Chloropropane-1,2-diol

Introduction

CAS No. :	57090-45-6	MDL No. :	MFCD00135169
Formula :	C3H7ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSZWWUDQMAHNAQ-VKHMYHEASA-N
M.W :	110.54	Pubchem ID :	148793
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.65
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-0.49
Log Po/w (WLOGP) :	-0.42
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.08
Solubility :	91.0 mg/ml ; 0.823 mol/l
Class :	Very soluble
Log S (Ali) :	0.11
Solubility :	142.0 mg/ml ; 1.28 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	79.7 mg/ml ; 0.721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P270-P202-P201-P271-P264-P280-P308+P313-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P405-P501	UN#:	2922
Hazard Statements:	H300-H311-H332-H315-H318-H361	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine