127310-66-1 cis-(1-Benzylazetidine-2,4-diyl)dimethanol

Introduction

CAS No. :	127310-66-1	MDL No. :	MFCD28991841
Formula :	C12H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STVDKEPRJUNWSZ-UHFFFAOYSA-N
M.W :	207.27	Pubchem ID :	14654425
Synonyms :		Chemical Name :	cis-(1-Benzylazetidine-2,4-diyl)dimethanol

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.46
TPSA :	43.7 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	5.62 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	14.9 mg/ml ; 0.0719 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.39 mg/ml ; 0.00671 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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