3-(3-Methyl-3H-diazirin-3-yl)propan-1-ol

Introduction

CAS No. :	16297-94-2	MDL No. :	MFCD27995612
Formula :	C5H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DJJQQKQBBXUDCM-UHFFFAOYSA-N
M.W :	114.15	Pubchem ID :	14248196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.74
TPSA :	44.95 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	-0.48
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	23.3 mg/ml ; 0.204 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	10.0 mg/ml ; 0.088 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	7.09 mg/ml ; 0.0621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P240-P242-P243-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P501	UN#:	2924
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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