1,1-Bis(Hydroxymethyl)cyclopropane

Introduction

CAS No. :	39590-81-3	MDL No. :	MFCD00464207
Formula :	C5H10O2	Boiling Point :	-
Linear Structure Formula :	C3H6(CH2O)2	InChI Key :	YAINYZJQSQEGND-UHFFFAOYSA-N
M.W :	102.13	Pubchem ID :	4101437
Synonyms :		Chemical Name :	1,1-Bis(Hydroxymethyl)cyclopropane

Physicochemical Properties

Num. heavy atoms :	7
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 :	26.1
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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.0
Solubility :	102.0 mg/ml ; 0.998 mol/l
Class :	Very soluble
Log S (Ali) :	0.16
Solubility :	147.0 mg/ml ; 1.44 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.28
Solubility :	53.2 mg/ml ; 0.521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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